Vincent F. Scalfani, Editor
University of Alabama, Tuscaloosa
vfscalfani@ua.edu
Cover image is courtesy of flickr user Nick Oberheiden (creative commons license)
ISSN: 0364-1910
Chemical Information Bulletin,
©Copyright 2014 by the Division of Chemical Information of the American Chemical Society.
Greetings from snowy Philadelphia!
As I attempted to write this, my first letter as chair of CINF, I found myself at a bit of a loss as to how to proceed. Being an expert in chemical information retrieval, I immediately went to the CIB archive and read the letters of other new chairs. I was treated to a series of fascinating perspectives on the challenges and opportunities facing chemical information professionals and informaticians. Some past chairs felt daunted by the challenges our profession faces, while others were excited. While I would like to present you with an insightful and inspirational discourse on the future of our profession, I fear that I am a pragmatist who thrives on day-to-day operations and, most importantly, on structure (or, as anyone who has heard me speak at a national meeting can verify, on substructure). Therefore, allow me to present my view of the structure of our division.
Every structure needs a strong core, and ours is the wonderful network of chemical information professionals around the world. My goal this year is actively to engage as many of you as possible in division activities so that we can learn from one another and build wonderful things together. We all know that personal and professional time commitments, travel funding that is outstripped by the cost of attending meetings, and changing job priorities frequently prevent our members from attending as many national meetings as they might otherwise like. We are not alone; according to the statistics quoted at the last several ACS Council meetings, only about 7-10% of the Society’s members attend each conference. We need to continue to build opportunities for our members to network, share information, and become involved in CINF activities from their offices and places of work. CINF has been ahead of the curve on this; we were one of the first divisions to record national meeting symposia and offer them as a benefit to our members. Now, ACS offers “Presentations on Demand,” recordings of a smattering of symposia across all of the divisions, as a benefit to all Society members. The presentations will be posted after the meeting, and I encourage conference attendees and non-attendees, alike, to peruse them. Erin Bolstad and the Program Committee have done a fantastic job of generating ideas for interesting symposia, and I hope as many people as possible can take advantage of them.
The functional groups of our division are the CINF committees. This is where we do the day-to-day business of our division. This year, I would like you to join me in invigorating one of our committees by getting involved. While some CINF committees do meet at national meetings, most are doing a great deal of work remotely, and you will be hearing from the committee chairs throughout the year as they recruit members, describe upcoming projects, and request your assistance, wherever you happen to be. I am particularly pleased to be working closely with the Membership and Careers Committees, (headed by Greg Banik/Donna Wrublewski and Susan Cardinal/Pamela Scott, respectively) to serve you, our members, and to highlight the kinds of work that you do to the rest of the Society.
I already know many of you, but I don’t know everyone, and I’d love to change that. While national meetings serve as one of many opportunities for us to come together as a division and discuss our science, I found that I learned a great deal from a geographically diverse collection of CINF colleagues long before I had ever attended one. During the coming year, let us continue to explore innovative, “non-traditional” methods of networking and exchanging ideas. I want to learn what kinds of research and work you do and hear first-hand what excites you about our profession and why you value your CINF membership. Finally, let us work together to extend CINF’s programming activities beyond the national meetings by offering programs at the regional and local level, partnering with sister organizations, and continuing our Webinar series. If you are aware of any opportunities, please let me know! Although you may not have access to my office door, my e-mail inbox is always open!
Wishing you the best,
Judith Currano,
Chair, ACS Division of Chemical Information,
currano@pobox.upenn.edu
Thanks for reading the ACS Chemical Information Bulletin (CIB). I would like to take this opportunity to welcome Teri Vogel to the CIB. Teri is the new Assistant Editor and has proven to be a great asset to the CINF division. She has helped tremendously with compiling and editing this issue of the CIB. Thanks Teri! I would also like to thank everyone who submitted content and assisted with the production of the CIB. Thank you for taking the time out of your busy schedules.
The completion of the CIB means two things for me. First, it brings me great joy that we completed the CIB on time! But more importantly, it means that it is time to get ready for Dallas. Skimming through the technical program, I see many familiar names and many unfamiliar names. I am very much looking forward to catching up with you or meeting you for the first time. I’ll see you in Dallas!
Vincent F. Scalfani, Editor
vfscalfani@ua.edu
Welcome to the latest issue of the Chemical Information Bulletin (CIB). At the Indianapolis meeting, Tony Williams put out a call for people to help with CIB. I contacted him after the meeting to express interest, followed up with David Martinsen, and here I am. As one of the new assistant editors, I will be helping Vincent F. Scalfani with the pre-conference spring and fall issues.
While I did sign on as a way to increase my involvement in CINF, I also wanted to push myself to write more. And reading, along with proofreading and editing, other people’s work inspires me to stop procrastinating and start writing. The deadlines help as well.
In this issue you’ll find the technical program, abstracts, and business and social events for the upcoming ACS Meeting in Dallas. We also have book reviews and a career planning article, plus “Topics of Interest” submissions from Bob Buntrock and Tina Qin.
Would you like to write for a future issue of CIB? Write about what you’re reading (books, articles, blogs, etc.) or what topics you recently searched. Perhaps you’ve come across a new resource, or a new way to teach or promote information resources to your users. Or you attended another conference that other CINF members would find interesting, and you want to share what you learned with the rest of us. Maybe there’s something you think you’d like to write about, but you want to bounce ideas off someone. If any of these apply, or you have additional questions about contributing for CIB, please contact me.
Teri Vogel, Assistant Editor
tmvogel@uscd.edu
The ACS Division of Chemical Information is pleased to host the following social networking events at the Spring 2014 ACS National Meeting in Dallas, TX.
Applications Invited for CSA Trust Grants for 2014 and 2015
The Chemical Structure Association (CSA) Trust is an internationally recognized organization established to promote the critical importance of chemical information to advances in chemical research. In support of its charter, the Trust has created a unique Grant Program and after March 13, 2014 will be inviting the submission of grant applications for 2015. The call for the 2014 Grant is open until March 13, 2014.
Purpose of the Grants
The Grant Program has been created to provide funding for the career development of young researchers who have demonstrated excellence in their education, research or development activities that are related to the systems and methods used to store, process and retrieve information about chemical structures, reactions and compounds. One or more Grants will be awarded annually up to a total combined maximum of ten thousand U.S. dollars ($10,000). Grants are awarded for specific purposes, and within one year each grantee is required to submit a brief written report detailing how the grant funds were allocated. Grantees are also requested to recognize the support of the Trust in any paper or presentation that is given as a result of that support.
Who is Eligible?
Applicant(s), age 35 or younger, who have demonstrated excellence in their chemical information related research and who are developing careers that have the potential to have a positive impact on the utility of chemical information relevant to chemical structures, reactions and compounds, are invited to submit applications. While the primary focus of the Grant Program is the career development of young researchers, additional bursaries may be made available at the discretion of the Trust. All requests must follow the application procedures noted below and will be weighed against the same criteria.
Which Activities are Eligible?
Grants may be awarded to acquire the experience and education necessary to support research activities, for example, for travel to collaborate with research groups, to attend a conference relevant to one’s area of research, to gain access to special computational facilities, or to acquire unique research techniques in support of one’s research.
Application Requirements
Applications must include the following documentation:
Deadline for Applications
Applications for the 2014 Grant must be received no later than March 13, 2014. The date for the 2015 Grant is March 13, 2015. Successful applicants will be notified no later than May 2nd of the relevant year.
Address for Submission of Applications:
Three copies of the application documentation should be forwarded to: Bonnie Lawlor, CSA Trust Grant Committee Chair, 276 Upper Gulph Road, Radnor, PA 19087, USA. If you wish to enter your application by e-mail, please contact Bonnie Lawlor at blawlor@nfais.org prior to submission so that she can contact you if the e-mail does not arrive.
2013 – Dr. Johannes Hachmann
Department of Chemistry and Chemical Biology at Harvard University, Cambridge, MA. He was awarded the Grant for travel to speak on “Structure-property relationships of molecular precursors to organic electronics” at a workshop sponsored by the Centre Européen de Calcul Atomique et Moléculaire (CECAM) that took place October 22 – 25, 2013 in Lausanne, Switzerland. .
2013 – Dr. Robert S. Paton
University of Oxford, UK. He was awarded the Grant to speak at the Sixth Asian Pacific Conference of Theoretical and Computational Chemistry in Korea on July 11, 2013. Receiving the invitation for this meeting has provided Dr. Paton with an opportunity to further his career as a Principal Investigator.
2013 – Dr. Aaron Thornton
Material Science and Engineering at CSIRO in Victoria, Australia. He was awarded the Grant to attend the 2014 International Conference on Molecular and Materials Informatics at Iowa State University with the objective of expanding his knowledge of web semantics, chemical mark-up language, resource description frameworks and other online sharing tools. He will also visit Dr. Maciej Haranczyk, a prior CSA Trust Grant recipient, who is one of the world leaders in virtual screening.
2012 – Tu C. Le
CSIRO Division of Materials Science & Engineering, Clayton, VIV, Australia. Tu C. was awarded the Grant for travel to attend a Cheminformatics course at Sheffield University and to visit the Membrane Biophysics group of the Department of Chemistry at Imperial College London.
2011 – J. B. Brown
Kyoto University, Kyoto, Japan. J.B. was awarded the Grant for travel to work with Professor Ernst Walter-Knappat the Freie University of Berlin and Professor Jean-Phillipe Vert of the Paris MinesTech to continue his work on the development of atomic partial charge kernels.
2010 – Noel O’Boyle
University College Cork, Ireland. Noel was awarded the grant to both network and present his work on open source software for pharmacophore discovery and searching at the 2010 German Conference on Cheminformatics.
2009 – Laura Guasch Pamies
University Rovira & Virgili, Catalonia, Spain. Laura was awarded the Grant to do three months of research at the University of Innsbruck, Austria.
2008 – Maciej Haranczyk
University of Gdansk, Poland. Maciej was awarded the Grant to travel to Sheffield University, Sheffield, UK, for a 6-week visit for research purposes.
2007 – Rajarshi Guha
Indiana University, Bloomington, IN, USA. Rajarshi was awarded the Grant to attend the Gordon Research Conference on Computer Aided Design in August 2007.
2006 – Krisztina Boda
University of Erlangen, Erlangen, Germany. Krisztina was awarded the Grant to attend the 2006 spring National Meeting of the American Chemical Society in Atlanta, GA, USA.
2005 – Dr. Val Gillet and Professor Peter Willett
University of Sheffield, Sheffield, UK. They were awarded the Grant for student travel costs to the 2005 Chemical Structures Conference held in Noordwijkerhout, the Netherlands.
2004 – Dr. Sandra Saunders
University of Western Australia, Perth, Australia. Sandra was awarded the Grant to purchase equipment needed for her research.
2003 – Prashant S. Kharkar
Institute of Chemical Technology, University of Mumbai, Matunga, Mumbai. Prashant was awarded the Grant to attend the conference, Bioactive Discovery in the New Millennium, in Lorne, Victoria, Australia (February 2003) to present a paper, The Docking Analysis of 5-Deazapteridine Inhibitors of Mycobacterium avium complex (MAC) Dihydrofolate reductase (DHFR).
2001 – Georgios Gkoutos
Imperial College of Science, Technology and Medicine, Dept. of Chemistry. London, UK. Georgios was awarded the Grant to attend the conference, Computational Methods in Toxicology and Pharmacology Integrating Internet Resources, (CMTPI-2001) in Bordeaux, France, to present part of his work on internet-based molecular resource discovery tools.
The scholarship program of the Division of Chemical Information (CINF) of the American Chemical Society (ACS) funded by the Royal Society of Chemistry (RSC) is designed to reward graduate and postdoctoral students in chemical information and related sciences for scientific excellence and to foster their involvement in CINF.
Up to four scholarships valued at $1,000 each will be presented at the 248th ACS National Meeting in San Francisco, CA, August 10 – August 14, 2014. Applicants must be enrolled at a certified college or university, and they will present a poster during the Welcoming Reception of the Division on Sunday evening at the National Meeting. Additionally, they will have the option to show their poster at the Sci-Mix session on Monday night. Abstracts for the poster must be submitted electronically through PACS, the abstract submission system of ACS.
To apply, please inform the chair of the selection committee, Guenter Grethe at ggrethe@att.net that you are applying for a scholarship. Submit your abstract to http://abstracts.acs.org using your ACS ID. If you do not have an ACS ID, follow the registration instructions and submit your abstract in the CINF program for the session “CINF Scholarship for Scientific Excellence”. PACS will be open for abstract submissions from January 13 to March 10, 2014. Additionally, please send a 2,000-word abstract describing the work to be presented in electronic form to the chair of the selection committee by June 20, 2014. Any questions related to applying for one of the scholarships should be directed to the same e-mail address.
Winners will be chosen based on contents, presentation and relevance of the poster and they will be announced during the reception. The contents will reflect upon the student’s work and describe research in the field of cheminformatics and related sciences.
Guenter Grethe
As a student, your days (and sometimes nights) are full of classes, research projects, and perhaps teaching responsibilities or another job. Graduation, and the start of your “real” career seems way off in the future. There’s plenty of time to worry about that later, when graduation looms closer. Right? Wrong.
Even while in school, you need to invest time, thought, and effort to built your reputation and your professional network. These are the bedrocks upon which your entire professional career rest, and the earlier you start building the better off you will be.
Start by figuring out who you want to be. Do you want to be known as an organic chemist with expertise in steroid synthesis, or an analytical chemist with expertise in HPLC? You have many different areas of expertise and knowledge, but only you can decide which are your strongest assets, and which you enjoy using and want to emphasize in the next stage of your professional career. Then, make sure to describe yourself that way when making new professional connections.
Once you have an idea of who you want to be, let the world know by crafting your online persona (also called your personal brand). Create a professional profile on LinkedIn and the ACS Network. Go beyond just filling in the facts: join and contribute the conversation in groups that interest you, especially ones related to your technical areas of interest and expertise. Not only will you learn about current developments in your field, but by contributing useful information and opinions you will build your reputation among your fellow professionals.
Make time every day to do something that will advance your career. Read journal articles in fields only slightly related to your research, and see what you can learn from them. Set up automatic email alerts on job boards, and track hiring trends in your field over time. Nurture your professional relationships: have lunch with someone new, email an interesting article to a distant colleague, serve on a committee, or write and publish a thoughtful blog article on new developments in your field.
While these things are important throughout your career, you need to get even more serious about narrowing down your options 12-18 months before you need a new position, so you can have one ready when you graduate. Any gap in employment is bad, and it has been shown that your odds of finding a job go down dramatically as the period of unemployment lengthens (they drop 45% after 6 months of unemployment http://qje.oxfordjournals.org/content/128/3/1123.abstract). By narrowing your focus to what you are really excited about and qualified for, and knowing what the market is, you will be an the ideal position to put the pieces together and make a graceful transition into the next stage of your professional life.
Think of your career as a garden You need to plant seeds now, water and nurture them over a long time, and they will grow into beautiful plants that you can harvest later to meet your needs. This requires planning for the long term, investing significant time and energy early in the process, and then continuing to invest for as long as you want to be able to harvest.
This article was written by Lisa M. Balbes, Ph.D. of Balbes Consultants LLC. Lisa is a freelance technical writer/editor and author of: “Nontraditional Careers for Chemists: New Formulas for Chemistry Careers,” published by Oxford University Press.
Scerri, Eric. A Tale of Seven Elements. Oxford University Press, Oxford. 2013. ISBN-10: 0195391314. Price: $18.95
Does it really matter who has made a particular discovery? In his book, “A Tale of Seven Elements,” Eric Scerri shows that it does, at least to the scientists involved in it (E. Scerri, 2013). The book is about how seven elements with atomic numbers in the range from 43 to 91 were isolated and identified. The discovery of protactinium (Pa), hafnium (Hf), rhenium (Re), technetium (Tc), francium (Fr), astatine (At), and promethium (Pm) are discussed in the context of the historical events between and during the two world wars. This background allows the reader to appreciate the human side of the efforts and personal sacrifices made by the scientists. It is hard for the contemporary reader to even imagine what it looked like to continue to work when tragic events such as persecution of ethnic groups, nationalism, and killing of innocent people were raging outside the lab.
The book is a continuation of the author’s interest in the history of the Periodic Table. The first two chapters are a concise version of his previous book, “The Periodic Table: Its Story and Its Significance” (E. R. Scerri, 2006), which is the most comprehensive account of how Dmitri Mendeleev and other scientists came to create an organized system for arranging the chemical elements and were even able to predict such that were not yet discovered. More recently, Scerri has also published a smaller book on the periodic table (E. Scerri, 2012).
Several years ago I interviewed Dr. Scerri about his research and the interview was published in the Chemical Information Bulletin (Baykoucheva, 2010). In his new book I could see some of the themes he discussed in this interview: the nature of research, the personal struggles of scientists, their disputes about priority and recognition, and what it has cost (in terms of human effort and sacrifice) to discover a new chemical element.
Seven chapters in the book reviewed here are devoted to the individual elements, and another chapter follows the research devoted to filling the open spaces for missing elements and the synthesis of new elements. When he drew his version of the Periodic Table, Mendeleev predicted the existence of three of the seven elements discussed in the book—technetium, astatine, and promethium, but it took many years before these elements were actually isolated and confirmed. Some of the seven elements were first synthesized in the lab and then isolated from natural materials. Four of them exist only in trace amounts in the Earth’s crust, and their discovery required processing huge amounts of raw materials. To obtain only 125 g of protactinium, the Atomic Energy Authority in the United Kingdom processed 60 tons of waste of uranium minerals, spending $500,000 for this purchase. The product was later sold at the price of $3,000 per gram, but the element itself found no applications in real life except for studying the age of ancient oceans.
Scerri emphasized the significance of the work of the English scientist Henry Mosley who suggested that the chemical elements should be ordered as a sequence of integers (later called atomic numbers), rather than by atomic weight, as it was initially proposed by Mendeleev. This arrangement made it possible to explain many observed discrepancies and gaps in the periodic table. It was the X-ray method that he discovered that led to the identification of several new chemical elements and has allowed others to predict precisely the elements that remained to be isolated.
The book of Eric Scerri is about the successes and failures in discovering these seven chemical elements, and it raises many interesting questions about how discoveries are made. Scientists often argue about priority and the significance of their work, with nationalism and personal rivalries contributing to the complexity of the process. Does a discovery need to be announced in a reputable scientific journal? (For example, the discovery of palladium by William Hyde Wollaston was announced in a newspaper advertisement.) This question is very relevant today, when new forms of scholarly communication and social networking tools allow scientists to bypass the traditional ways of publishing.
Scerri shows how difficult it has been to determine who should get the credit for a particular discovery. There were cases when an element was isolated but remained unknown until someone else identified and published it. Other elements, including carbon and sulfur, have been discovered anonymously, as were all the elements that were discovered before the year 1500. Also, a discovery may be attributed to more than one person or a group of people, as the same research is usually carried out in different labs and different countries.
Although the book is about seven rare elements, the personal stories of the scientists behind these discoveries and the historical background on which these events played out contribute significantly to the enjoyment of reading it. I cannot look at the book through the eyes of someone who has never studied chemistry, but I am sure that those interested in the history of science will find interesting information in it that is not so difficult to understand. To me, the book was not only a useful refresher of how the periodic table came into being, and how scientists pursued the discovery of the individual elements. I have learned a lot of interesting facts that have somehow evaded my attention before.
References
Svetla Baykoucheva
White Memorial Chemistry Library
University of Maryland College Park
sbaykouc@umd.edu
Currano, Judith N., Roth, Dana L., eds. Chemical Information for Chemists; A Primer. RSC Publishing, Cambridge, UK, 2014: pp. 1-306 + xv, ISBN 978-1-84973-551-3 (softcover), (GDP 24.99) ($54/34 Amazon)
This book is an essential resource for chemical information for chemists and other researchers as well as an up-to-date reference, and teaching tool, for science librarians and information specialists. Multi-authored by experts in their fields, it covers a wide scope of topics. Both “classical” (i.e. print) and digital/electronic sources are discussed and access methods are described. Resources that are free are distinguished from those that are fee-based. References are at the end of each chapter, and an index to all material concludes the book.
Leading off is the introduction by Leah McEwen. The nature and history of chemical information is outlined. The importance of quality information is stressed, including the need for archiving and information professionals as well as for searching and reading by scientists. Dana Roth begins the Primary Literature Section with a chapter on the non-patent literature of chemistry. Journals, abstracting and indexing resources, open access, current awareness, impact factors, and gray literature are described. Michael White opens the next chapter, Chemical Patents, with an excellent, concise description of patents in general, exemplary for chemical patents and sources for chemical patent information. Intellectual Property in general is discussed, and the frustrating variability in both author and organization names is extensively described.
The Secondary Literature and Search Techniques Section begins with Andrea Twiss-Brooks’ chapter titled Searching Using Text: Beyond Search Engines. She describes the insufficiency of the latter, as well as basics like precision, recall, word variants, nomenclature, author names, and citation. Judith Currano’s chapter on structure and substructure searching is quite comprehensive and covers a number of resources with SciFinder and Reaxys highlighted. Detailed strategies for a number of search topics are presented. Ben Wagner next thoroughly describes physical properties and spectra. The wealth of sources of such data in both print and electronic formats is listed and described. Dana Roth follows with another excellent chapter on commercial availability, safety, and hazards (including toxicity), with detailed descriptions of the information resources on these topics.
Donna Wrublewski not only describes sources of information and data on polymers, but she also begins with an introduction on polymers in general. Judith Currano follows with another excellent chapter on chemical reaction searching, again with an emphasis on SciFinder and Reaxys. Diane Rein concludes with a chapter titled A Practical Primer to BLAST Sequence Similarity Searching. I have never done this type of searching, so I must assume this chapter covers the topic well (which I am sure it does).
The need for well stocked and staffed chemistry libraries is obvious given the extent of valuable sources available only by purchase or subscription. The chapter material in several cases has evolved from teaching done by the authors. Where applicable, the emphasis is on SciFinder and Reaxys, to meet the anticipated needs of the intended audience. In a few cases, comparisons are made to chemistry files on STN, but the power of STN for several kinds of searching, including patents and polymers, is not described. Polymer description and searching is even more complicated than is discussed in Chapter 8. While the authors’ affiliations are listed, there is no mention of their credentials like educational background or professional experience. Some readers will certainly be familiar with the authors and their authority on these topics, but other readers such as those are not science librarians and chemical information professionals may not.
These are minor quibbles and the book is highly recommended for chemists, chemistry students, and their teachers. It should be available in all chemistry libraries as well as personal libraries of chemists and as a text for chemical information courses.
Disclaimer: although I know or have met the majority of the authors, this reinforces my perception of their expertise and has not unduly affected my review.
There are discrepancies in the listings for this book. The RSC website listed the publication date as Feb. 1, 2013, since corrected to 2013. The Amazon posting is Oct. 22, 2013, but the title page on my copy is 2014. According to the RSC site, it is included in the RSC eBook Collection.
Bob Buntrock
Orono, ME
buntrock16@roadrunner.com
by Bob Buntrock, Orono, ME
Since the searching part of my consultancy is inactive, most of my research is self-funded, so I take advantage of free sources or limited free access generously granted. Two new free resources available to ACS members are limited access to SciFinder (25 activities annually) and free downloads from any of the ACS journals (also 25 annually). I have not yet taken advantage of the free look and download of “the article of the day”.
I have never had access to SciFinder before, so my first foray was a comparison of searching of SciFinder and Reaxys. Elsevier granted me limited access to Reaxys. The topic I searched was the estrogenic activity of resveratrol, especially on estrogen receptors. I do not have modeling and docking programs available, but by its structure resveratrol looked like it would have estrogenic activity. It does. The results of my study have been published in Online Searcher (http://www.infotoday.com/OnlineSearcher/Articles/InDepth-Reports/Apples-and-Oranges-A-Chemistry-Search-Compares-CAS-SciFinder-and-Elseviers-Reaxys-91663.shtml). I have also used SciFinder to search for preparations of Tamoxifen, information not that readily available.
I’ve previously described that if one suspends a subscription to an ACS journal, then one loses access to the electronic back file. This is especially onerous for that period when the electronic version was the only one available. I used my 2013 quota of downloads to retrieve my publications in JCICM and JCICS. I have a few more to go with my 2014 quota, including a few publications in other journals.
Due to presentations by Martin Walker, I have been impressed with the quality of chemical information and data in Wikipedia. Via Martin and the Chemistry Editing Group, I have already updated one article and I plan more authorship and updates.
Both the accuracy and currency of chemistry in Wikipedia was recently exemplified through tracking down information on toxicity and health effects on MCHM, also known as methylcyclohexanemethanol, the chemical spilled recently in West Virginia. Noting the lack of information on identity and hazards expressed in articles in both ACS Industry Notes and C&EN, I had been checking out the usual sources like Merck Index and Sax to no avail. Searching Wikipedia yielded a currently updated article, including citations to the spill and follow-up, plus data including the CAS RN (34885-03-5). Reference was also made to PubChem with the PubChem compound number. Searching that yielded more data plus links to TOXNET and HSDB. The latter had a current article on human health effects along with links to Eastman Chemical data. I reported these results on the recent MCHM string on CHMINF-L. All access was free. Again, the need for CAS RN in chemical identification is paramount since there were problems with nomenclature by the first responders, cleanup staff, and journalists.
by Tina Qin, Michigan State University
Researchers increasingly work with EndNote, Mendeley, Zotero and other citation management tools. All of the citation managers are intended to provide the same basic features and functionality with a few exceptional scenarios.
Most chemistry researchers at Michigan State University use EndNote Desktop for their own research, and our library offers free EndNote training classes. An EndNote library can be a good literature manager since it can organize reference citations and attach the original PDF file directly to the reference. Before such a citation management tool was available, researchers were forced to download files, rename them, and then save the file in a known folder on their personal computer.
Many users assume the easiest way to collect sources from various databases is to simply click the “export” button and then save within their reference database. However, citation management tools can maximize their use in other ways beyond this “export” button.
For example, I recently received a request about organizing chemistry professors’ publications for their tenure-track faculty evaluation. I found EndNote would be a good tool to fulfill this duty. In exporting citations, EndNote works seamlessly with Web of Science and is compatible with SciFinder and Reaxys. Researchers who do not share the same EndNote library can even collaborate on a paper because the formatted citations include embedded reference data to function as a “traveling library.” In this evaluation process, a number of faculty members communicated with me on adding or dropping references in the traveling library I created. EndNote, an efficient and productive citation management tool has been widely used in our chemistry department.
We know that there are plenty of citation management tools out there, with some offering additional functionality like cloud storage, PDF annotation, and social networking. Further exploration of how these tools are expanding, and what we expect of reference managers would be beneficial to librarians who are looking to develop additional roles that provide campus-wide research services.
The American Chemical Society Division of Chemical Information is very fortunate to receive generous financial support from our sponsors to maintain the high quality of the Division’s programming and to promote communication between members at social functions at the ACS Spring 2014 National Meeting in Dallas, Texas, and to support other divisional activities during the year, including scholarships to graduate students in Chemical Information. The Division gratefully acknowledges contribution from the following sponsors:
Gold:
Silver:
Bronze:
Contributors:
Opportunities are available to sponsor Division of Chemical Information events, speakers, and material. Our sponsors are acknowledged on the CINF web site, in the Chemical Information Bulletin, on printed meeting materials, and at any events for which we use your contribution. For more information please review the Sponsorship Brochure at http://www.acscinf.org/PDF/Fundraising_Brochure.pdf.
Please feel free to contact me if you would like more information about supporting CINF.
Phil Heller, Chair, Fundraising Committee
Email: Fundraising AT acscinf.org
Tel: 917-450-4591
The ACS CINF Division is a non-profit tax-exempt organization with taxpayer ID no. 52-6054220.
Chemical Abstracts Service (CAS), the world’s authority for chemical information, and PerkinElmer, Inc., a global leader focused on improving the health and safety of people and the environment, today announced a collaboration to combine the power of two leading chemistry solutions: SciFinder and ChemBioDraw.
The ChemBioDraw platform is a digital drawing tool for chemists and biologists to create publication-ready, scientifically intelligent drawings for use in ELNs, databases and publications. SciFinder is a research discovery application that provides integrated access to the world’s most comprehensive and authoritative source of references, substances and reactions in chemistry and related sciences, which are collected, organized and indexed by CAS scientists.
New functionality is being developed to enable a ChemBioDraw user to directly initiate a search in SciFinder, providing access to comprehensive content available in the CAS databases. The integrated solution is planned to be available in early 2014.
“Combining the power of two leading chemistry platforms will enable researchers to more efficiently progress in their workflows,” said Clive Higgins, Vice President of Informatics Marketing, PerkinElmer. “The drawing capabilities in the ChemBioDraw platform are used across a large installed base, and adding the SciFinder search capability within the ChemBioDraw solution will extend the access to this authoritative chemical information from CAS.”
“CAS is pleased to collaborate with PerkinElmer to address the latest research challenges facing chemists, biologists and other scientists,” said Chris McCue, Vice President of Marketing at CAS. “We recognize that our users need integrated workflows that save them time and enhance discovery. Seamless access between SciFinder and the ChemBioDraw platform builds on impressive histories of excellence, customer service and innovation from both organizations.”
For more information on SciFinder and CAS content, visit www.cas.org.
For more information on PerkinElmer’s informatics solutions visit www.perkinelmer.com/informatics/.
Rhonda Ross
CAS
Email: mailto:cas-pr@cas.org
Fara Goldberg
PerkinElmer
Email: fara.goldberg@perkinelmer.com
Chemical Abstracts Service (CAS), a division of the American Chemical Society, is the world’s authority for chemical information. CAS is the only organization in the world whose objective is to find, collect and organize all publicly disclosed substance information. A team of scientists worldwide curates and controls the quality of our databases, which are recognized as the most comprehensive and authoritative by chemical and pharmaceutical companies, universities, government organizations and patent offices around the world. By combining these databases with advanced search and analysis technologies (SciFinder and STN), CAS delivers the most current, complete, secure and interlinked digital information environment for scientific discovery.
PerkinElmer, Inc. is a global leader focused on improving the health and safety of people and the environment. The company reported revenue of approximately $2.1 billion in 2012, has about 7,500 employees serving customers in more than 150 countries, and is a component of the S&P 500 Index. Additional information is available through 1-877-PKI-NYSE, or at www.perkinelmer.com.
Source:
https://www.cas.org/news/media-releases/cas-and-perkinelmer-collaborate
InfoChem is pleased to announce the release of a new ICEDIT web version. This new version of InfoChem’s drawing and depicting tool is based on JavaScript and is HTML5 compatible. This allows flexible integration in all standard browsers, avoiding security issues with Java applets.
Click here for more information about ICEDIT and to test the JavaScript version.
InfoChem is pleased to announce a new release of SPRESImobile in March 2014. The free App for iPhone and iPad is developed to perform structure and reaction searches on mobile devices and offers access to more than 500K reactions - these are a subset of the SPRESI reaction data (ChemReact). Additionally, SPRESIweb subscribers have access to the entire SPRESI reaction content.
Name Reaction searching will be integrated in the new App version. After registration users will be able to see a new button for name reaction searches in the reaction search form. Furthermore, all users (including those not registered) will see a new hyperlink with the Name Reaction in the reaction hit list, when named reactions are hits for a reaction search. This hyperlink allows users to retrieve all reactions assigned to the specific mechanism.
For more information about SPRESImobile please click here.
Please feel free to contact us for more information about InfoChem, our current research projects and our products.
E. Bolstad, Program Chair
S | M | T | W | T | Session title |
---|---|---|---|---|---|
A | Joint CINF-RSC CICAG Symposium: Chemical Schemas, Taxonomies and Ontologies - AM Session Ontologies and Substances** | ||||
A | Joint CINF-CSA Trust Symposium: Energy Information Resources to Help Catalyze Your Research | ||||
P | Joint CINF-RSC CICAG Symposium: Chemical Schemas, Taxonomies and Ontologies** | ||||
P | Translational Cancer Bioinformatics: Data, Methods and Applications** | ||||
P | Neglected and Rare Disease Drug Discovery Needs Open Data | ||||
E | CINF Scholarship for Scientific Excellence | ||||
A | Keeping the Thrill Alive: Research Data and Electronic Notebooks** | ||||
P | Keeping the Thrill Alive: Research Data and Electronic Notebooks** | ||||
E | Sci-Mix | ||||
A | Ethical Considerations in Digital Scientific Communication and Publishing** | ||||
P | Cloud Computing in Cheminformatics** | ||||
A | New Models in Substance Discovery | ||||
P | General Papers |
Selecting a co-sponsored symposium will take you outside of the current Committee, Secretariat or Division
S | M | T | W | T | Session title |
---|---|---|---|---|---|
D | Mobile Devices, Augmented Reality, and The Mobile Chemistry Classroom*(CHED) | ||||
D | ACS Award for Computers in Chemical and Pharmaceutical Research: Symposium in Honor of Martin Stahl*(COMP) | ||||
P | Computational Approaches To Spectroscopy Analysis*(COMP) | ||||
A | Computational Study of Water*(COMP) | ||||
D | D | D | Drug Discovery*(COMP) | ||
D | A | Material Science*(COMP) | |||
A | Membranes*(COMP) | ||||
P | P | P | D | Molecular Mechanics*(COMP) | |
E | Poster Session*(COMP) | ||||
D | D | D | D | Quantum Chemistry*(COMP) | |
D | D | A | Tracing Pathways in Biomolecular Simulation*(COMP) | ||
A | Benefits of Chemistry in our Lives*(PRES) |
Legend:
A = AM, P = PM, D = AM/PM, E = Evening
*Cosponsored symposium with primary organizer shown in parenthesis; located with primary organizer.
**Primary organizer of cosponsored symposium.
See also: Complete Program
E. Bolstad, Program Chair
Sunday, March 16, 2014
Joint CINF-RSC CICAG Symposium: Chemical Schemas, Taxonomies and Ontologies - AM Session Ontologies and Substances Omni Dallas Hotel Room: Deep Ellum A Cosponsored by COMP, MEDI, ORGN, PHYS |
||
---|---|---|
Antony Williams, Jeremy Frey, Simon Coles, Leah McEwen, Organizers | ||
Jeremy Frey, Presiding | ||
8:30 am - 11:55 am | ||
8:30 | Introductory Remarks | |
8:45 | 1 |
Bridging worlds: Speaking multiple scientific languages
Jessica Peterson1, J.Peterson@elsevier.com, Pieder Caduff2, David Evans2, Juergen Swienty-Busch3. |
9:10 | 2 |
Ontology-driven information system for chemical and materials science
Nico Adams1, nico.adams@csiro.au, Murray Jensen1, Danielle Kennedy1, Cornelius Kloppers2, Yanfeng Shu2, Claire D'Este2, Craig Lindley2. |
9:35 | 3 |
Open ontologies and chemical characterization
Colin Batchelor1, Leah R McEwen2, lrm1@cornell.edu. |
10:00 | Intermission | |
10:15 | 4 |
FDA terminology for substances
Yulia Borodina, yulia.borodina@fda.hhs.gov, Larry Callahan, Frank Switzer, Bill Hess, Randy Levin. |
10:40 | 5 |
Pipeline for automated structure-based classification in the ChEBI ontology
Janna Hastings, hastings@ebi.ac.uk, Venkatesh Muthukrishnan, John W May, Gareth Owen, Christoph Steinbeck. |
11:05 | 6 |
Accessing Open PHACTS: Interactive exploration of compounds and targets from the semantic web
Katrin Stierand1, stierand@zbh.uni-hamburg.de, Tim Harder3, Lothar Wissler2, Christian Lemmen2, Matthias Rarey1. |
11:30 | 7 |
Machine-processable representation and applications of the Globally Harmonized System
Mark I Borkum, m.i.borkum@soton.ac.uk, |
Sunday, March 16, 2014
Joint CINF-CSA Trust Symposium: Energy Information Resources to Help Catalyze Your Research - AM Session Omni Dallas Hotel Room: Deep Ellum B |
||
---|---|---|
Grace Baysinger, Organizers | ||
Grace Baysinger, Presiding | ||
8:30 am - 11:55 am | ||
8:30 | Introductory Remarks | |
8:35 | 8 |
Trends in bio-based chemicals: Business intelligence from published literature
Steve M Watson, s.watson@elsevier.com, |
9:05 | 9 |
Chemistry databases and alerting services for finding the best energy research content
Serin Dabb1, dabbs@rsc.org, Richard Kidd2. |
9:35 | 10 |
Sustainable chemistry in the CAS databases
Cristian Dumitrescu1, cdumistrescu@cas.org, Roger Schenck2. |
10:05 | Intermission | |
10:20 | 11 |
Fading shades of gray? ACS Meeting preprints past, present, and future
David Flaxbart, flaxbart@austin.utexas.edu, |
10:50 | 12 |
On the fly collection development to support emergent energy research initiatives
Donna T. Wrublewski, dtwrublewski@library.caltech.edu, George Porter, Dana Roth. |
11:20 | 13 |
X marks the spot: Using xSearch for discovering energy information
Grace Baysinger, graceb@stanford.edu, |
11:50 | Concluding Remarks |
Sunday, March 16, 2014
Joint CINF-RSC CICAG Symposium: Chemical Schemas, Taxonomies and Ontologies - PM Session Platforms and Processes Omni Dallas Hotel Room: Deep Ellum A Cosponsored by COMP, MEDI, ORGN, PHYS |
||
---|---|---|
Leah McEwen, Antony Williams, Jeremy Frey, Simon Coles, Organizers | ||
Jeremy Frey, Presiding | ||
1:30 pm - 5:00 pm | ||
1:30 | Introductory Remarks | |
1:35 | 14 |
Building a semantic chemistry platform with the Royal Society of Chemistry
Valery Tkachenko, tkachenkov@rsc.org, Colin Batchelor, Peter Corbett, Antony Williams. |
2:00 | 15 |
Ontology work at the Royal Society of Chemistry
Antony J. Williams, williamsa@rsc.org, Colin Batchelor, Peter Corbett, Jon Steele, Valery Tkachenko. |
2:25 | 16 |
PubChem: Data access, navigation, and integration by means of classifiers and ontologies
Evan Bolton, bolton@ncbi.nlm.nih.gov, |
2:50 | 17 |
AMI2: High-through extraction of semantic chemistry from the scientific literature
Andy Howlett, aph36@cam.ac.uk, Mark Williamson, Peter Murray-Rust. |
3:15 | Intermission | |
3:30 | 18 |
Creating context for the experiment record: User-defined metadata
Cerys Willoughby, cerys.willoughby@me.com, Jeremy G Frey, Simon J Coles, Colin L Bird. |
3:55 | 19 |
Experiment markup langauge: A combined markup language and ontology to represent science
Stuart Chalk, schalk@unf.edu, |
4:20 | 20 |
Development of formal representations of the synthesis and processing histories of metal-organic frameworks (MOFs) using the ChemAxiom, ChEBI, CMO, and CHEMINF ontologies
Nico Adams1, Nico.Adams@csiro.au, Danielle Kennedy1, Murray Jensen1, Cornelius Kloppers2, Yanfeng Shu2, Claire D'Este2, Craig Lindley2. |
4:45 | Panel Discussion |
Sunday, March 16, 2014
Translational Cancer Bioinformatics: Data, Methods and Applications - PM Session Omni Dallas Hotel Room: Deep Ellum B Cosponsored by COMP |
||
---|---|---|
Rachelle Bienstock, Shuxing Zhang, Organizers | ||
Shuxing Zhang, Presiding | ||
1:00 pm - 3:00 pm | ||
1:00 | 21 |
New chemistry and powerful interactive technologies to discover PPI antagonists
Carlos J. Camacho, ccamacho@pitt.edu, |
1:30 | 22 |
Integrative analysis of multidimensional cancer genomics data
Shihua Zhang, Wenyuan Li, Chun-Chi Liu, X. Jasmine Zhou, xjzhouo@usc.edu. |
2:00 | 23 |
New application to estimate the diversity of molecular databases
Iwona Weidlich1, iweidlic@coddes.com, Igor Filippov2. |
2:30 | 24 |
Computational analysis of pleckstrin homology (PH) domains for cancer drug development
Shuxing Zhang, shuxing@gmail.com, |
Sunday, March 16, 2014
Neglected and Rare Disease Drug Discovery Needs Open Data - PM Session Omni Dallas Hotel Room: Deep Ellum B |
||
---|---|---|
Antony Williams, Joel Freundlich, Sean Ekins, Organizers | ||
Sean Ekins, Presiding | ||
3:15 pm - 5:15 pm | ||
3:15 | 25 |
Looking back at Mycobacterium tuberculosis mouse efficacy testing to move new drugs forward
Sean Ekins1,2, ekinssean@yahoo.com, Robert C Reynolds3, Antony J Williams4, Alex M Clark5, Joel S Freundlich6. |
3:45 | 26 |
Sharing methods to build predictive machine learning models for neglected and rare disease drug discovery
Paul J Kowalczyk, pauljkowalczyk@gmail.com, |
4:15 | 27 |
Royal Society of Chemistry developments to support open drug discovery
Antony J. Williams, williamsa@rsc.org, Alexey Pshenichnov, Jon Steele, Ken Karapetyan, Richard Gay, Valery Tkachenko. |
4:45 | 28 |
How can PubChem be leveraged for neglected and rare disease drug discovery?
Evan Bolton, bolton@ncbi.nlm.nih.gov, |
Sunday, March 16, 2014
CINF Scholarship for Scientific Excellence - EVE Session Omni Dallas Hotel Room: Dallas C |
||
---|---|---|
Guenter Grethe, Organizers | ||
, Presiding | ||
6:30 pm - 8:30 pm | ||
29 |
Efficacy of chemical hyperstructures in similarity searching and virtual screening
Edmund Duesbury, lip12ed@sheffield.ac.uk, John Holliday, Peter Willett. |
|
30 |
3D-QSAR using quantum-mechanics-based molecular interaction fields
Ahmed El Kerdawy1, Ahmed.Elkerdawy@fau.de, Stefan Güssregen2, Hans Matter2, Matthias Hennemann1,3, Timothy Clark1,3,4. |
|
31 |
PoseView: Visualization of protein-ligand interactions in 2D
Katrin Stierand, stierand@zbh.uni-hamburg.de, Matthias Rarey. |
|
32 |
Metal template approach towards efficiency enhancement in hydrogen-bond promoted enantioselective organocatalysis
Tathagata Mukherjee, tathagata.mukherjee@chem.tamu.edu, John A. Gladysz. |
Monday, March 17, 2014
Keeping the Thrill Alive: Research Data and Electronic Notebooks - AM Session Data Curation Omni Dallas Hotel Room: Deep Ellum A Cosponsored by COMP, MEDI, ORGN, PHYS |
||
---|---|---|
Antony Williams, Jeremy Frey, Simon Coles, Leah McEwen, Organizers | ||
Antony Williams, Leah McEwen, Presiding | ||
8:30 am - 11:50 am | ||
8:30 | Introductory Remarks | |
8:35 | 33 |
Profiling common types of research data produced by chemists at the University of Michigan
Ye Li, liye@umich.edu, |
8:55 | 34 |
Distributing, managing, and updating cheminformatics experiments
Paul J Kowalczyk, pauljkowalczyk@gmail.com, |
9:15 | 35 |
Dark reaction project: Archiving and deriving value from unreported "failed" hydrothermal synthesis reactions
Joshua Schrier1, jschrier@haverford.edu, Sorelle Friedler2, Alexander Norquist1. |
9:35 | 36 |
Factors to consider when choosing the right ELN for capturing and collaborating with your research data
Philip Mounteney1, pm@dotmatics.com, Berkley A Lynch2, Tamsin E Mansley2, Sharang Phatak1, Jess W Sager1. |
9:55 | Intermission | |
10:10 | 37 |
Royal Society of Chemistry activities to develop a data repository for chemistry-specific data
Aileen Day, Alexey Pshenichnov, Ken Karapetyan, Colin Batchelor, Peter Corbett, Jon Steele, Valery Tkachenko, Antony J Williams, williamsa@rsc.org. |
10:30 | 38 |
Eureka research workbench: An open source eScience laboratory notebook
Stuart Chalk, schalk@unf.edu, |
10:50 | 39 |
PubChem: A platform to archive and share scientific information
Evan Bolton, bolton@ncbi.nlm.nih.gov, |
11:10 | 40 |
Keeping the thrill alive: Data on demand
Berkley A Lynch1, berkley.lynch@dotmatics.com, Tamsin E Mansley1, Philip Mounteney2, Sharang Phatak2, Jess W Sagar2. |
11:30 | Panel Discussion |
Monday, March 17, 2014
Keeping the Thrill Alive: Research Data and Electronic Notebooks - PM Session eLab Notebooks Omni Dallas Hotel Room: Deep Ellum A Cosponsored by COMP, MEDI, ORGN, PHYS |
||
---|---|---|
Leah McEwen, Antony Williams, Jeremy Frey, Simon Coles, Organizers | ||
Simon Coles, Presiding | ||
1:30 pm - 4:50 pm | ||
1:30 | Introductory Remarks | |
1:35 | 41 |
Building a mobile reaction lab notebook
Alex M Clark, aclark@molmatinf.com, |
1:55 | 42 |
Generating metadata for an experiment: Using a tablet ELN
Cerys Willoughby, cerys.willoughby@me.com, Jeremy G Frey, Simon J Coles, Susanne Coles. |
2:15 | 43 |
Mining ELN based structured test and chemical property data to optimize catalyst development
Philip J Skinner, philip.skinner@perkinelmer.com, Joshua A Bishop, Josh.Bishop@PERKINELMER.COM, Rudy Potenzone, Megean Schoenberg. |
2:35 | 44 |
Sample management with the LabTrove ELN
Jeremy G Frey, j.g.frey@soton.ac.uk, Simon J Coles, Andrew J Milsted, Cerys Willoughby, Colin L Bird. |
2:55 | Intermission | |
3:10 | 45 |
Digital data repositories in chemistry and their integration with journals and electronic laboratory notebooks
Henry S Rzepa, rzepa@ic.ac.uk, Matt S Harvey, Nick Mason. |
3:30 | 46 |
Data exchange between electronic lab notebooks and data repositories
Rory Macneil, rmacneil@researchspace.com, |
3:50 | 47 |
Standardized representations of ELN reactions for categorization and duplicate/variation identification
Roger A Sayle, roger@nextmovesoftware.com, Daniel M Lowe. |
4:10 | 48 |
Extracting data, information, and knowledge from an ELN
Colin L Bird1, colinl.bird@soton.ac.uk, Simon J Coles1, Jeremy G Frey1, Richard J Whitby1, Aileen E Day2. |
4:30 | Panel Discussion |
Monday, March 17, 2014
Sci-Mix - EVE Session Dallas Convention Center Room: Hall F |
||
---|---|---|
Jeremy Garritano, Erin Bolstad, Organizers | ||
, Presiding | ||
8:00 pm - 10:00 pm | ||
2 |
Ontology-driven information system for chemical and materials science
Nico Adams1, nico.adams@csiro.au, Murray Jensen1, Danielle Kennedy1, Cornelius Kloppers2, Yanfeng Shu2, Claire D'Este2, Craig Lindley2. |
|
8 |
Trends in bio-based chemicals: Business intelligence from published literature
Steve M Watson, s.watson@elsevier.com, |
|
18 |
Creating context for the experiment record: User-defined metadata
Cerys Willoughby, cerys.willoughby@me.com, Jeremy G Frey, Simon J Coles, Colin L Bird. |
|
20 |
Development of formal representations of the synthesis and processing histories of metal-organic frameworks (MOFs) using the ChemAxiom, ChEBI, CMO, and CHEMINF ontologies
Nico Adams1, Nico.Adams@csiro.au, Danielle Kennedy1, Murray Jensen1, Cornelius Kloppers2, Yanfeng Shu2, Claire D'Este2, Craig Lindley2. |
|
21 |
New chemistry and powerful interactive technologies to discover PPI antagonists
Carlos J. Camacho, ccamacho@pitt.edu, |
|
24 |
Computational analysis of pleckstrin homology (PH) domains for cancer drug development
Shuxing Zhang, shuxing@gmail.com, |
|
26 |
Sharing methods to build predictive machine learning models for neglected and rare disease drug discovery
Paul J Kowalczyk, pauljkowalczyk@gmail.com, |
|
29 |
Efficacy of chemical hyperstructures in similarity searching and virtual screening
Edmund Duesbury, lip12ed@sheffield.ac.uk, John Holliday, Peter Willett. |
|
30 |
3D-QSAR using quantum-mechanics-based molecular interaction fields
Ahmed El Kerdawy1, Ahmed.Elkerdawy@fau.de, Stefan Güssregen2, Hans Matter2, Matthias Hennemann1,3, Timothy Clark1,3,4. |
|
32 |
Metal template approach towards efficiency enhancement in hydrogen-bond promoted enantioselective organocatalysis
Tathagata Mukherjee, tathagata.mukherjee@chem.tamu.edu, John A. Gladysz. |
|
33 |
Profiling common types of research data produced by chemists at the University of Michigan
Ye Li, liye@umich.edu, |
|
34 |
Distributing, managing, and updating cheminformatics experiments
Paul J Kowalczyk, pauljkowalczyk@gmail.com, |
|
35 |
Dark reaction project: Archiving and deriving value from unreported "failed" hydrothermal synthesis reactions
Joshua Schrier1, jschrier@haverford.edu, Sorelle Friedler2, Alexander Norquist1. |
|
36 |
Factors to consider when choosing the right ELN for capturing and collaborating with your research data
Philip Mounteney1, pm@dotmatics.com, Berkley A Lynch2, Tamsin E Mansley2, Sharang Phatak1, Jess W Sager1. |
|
40 |
Keeping the thrill alive: Data on demand
Berkley A Lynch1, berkley.lynch@dotmatics.com, Tamsin E Mansley1, Philip Mounteney2, Sharang Phatak2, Jess W Sagar2. |
|
42 |
Generating metadata for an experiment: Using a tablet ELN
Cerys Willoughby, cerys.willoughby@me.com, Jeremy G Frey, Simon J Coles, Susanne Coles. |
|
46 |
Data exchange between electronic lab notebooks and data repositories
Rory Macneil, rmacneil@researchspace.com, |
|
49 |
Stepping through virtual communication into Virtmon
Gwendolyn Tennell1,2, gtennell3669@skymail.susla.edu, Feng Li2. |
|
63 |
Your data in the cloud: Facts and fears
Sharang Phatak1, sharang.phatak@dotmatics.com, Berkley A Lynch2, Tamsin E Mansley2, Philip Mounteney1, Jess W Sager1. |
|
74 |
Cheminfomatics for dye chemistry research: Bringing online an unprecedented 100,000 sample dye library
David Hinks1, dhinks@ncsu.edu, Nelson Vinueza-Benitez1, David C Muddiman2, Antony J Williams3. |
Tuesday, March 18, 2014
Ethical Considerations in Digital Scientific Communication and Publishing - AM Session Omni Dallas Hotel Room: Deep Ellum A Cosponsored by CHAL, CHED, ETHC, PROF, YCC |
||
---|---|---|
Leah McEwen, Barbara Moriarty, Edward Mottel, Heather Tierney, Organizers | ||
Heather Tierney, Presiding | ||
8:00 am - 12:00 pm | ||
8:00 | Introductory Remarks | |
8:05 | 50 |
Ethical dilemmas in the creation and sharing of a crystallographic database system
Suzanna Ward, ward@ccdc.cam.ac.uk, Colin R Groom. |
8:30 | 51 |
Image manipulation in scholarly publishing: Setting standards and promoting best practice
Christina Bennett, cbennett@the-aps.org, |
8:55 | 52 |
Tools for identifying potential misconduct: The CrossCheck service from CrossRef
Rachael Lammey, rlammey@crossref.org, |
9:20 | 53 |
Mapping the terrain of publication ethics
Charon A Pierson, cpierson@aanp.org, |
9:45 | Intermission | |
9:55 | 54 |
Publication ethics in ACS journals: Education and verification
Anne Coghill, a_coghill@acs.org, |
10:20 | 55 |
Ethics in scientific publication: Observations of an editor and recommended best practices for authors
Kirk S Schanze, kschanze@chem.ufl.edu, |
10:45 | 56 |
Dealing with scientific misconduct: Part of an editor's day-to-day work
Haymo Ross, hross@wiley.com, |
11:10 | 57 |
Role of the journal editor in maintaining ethical standards in the changing publishing environment
Jamie Humphrey, ruthvens@rsc.org, Sarah Ruthven. |
11:35 | Panel Discussion moderated by Gregory Ferrence |
Tuesday, March 18, 2014
Cloud Computing in Cheminformatics - PM Session Omni Dallas Hotel Room: Deep Ellum A Cosponsored by COMP |
||
---|---|---|
Rudolph Potenzone, Organizers | ||
Rudolph Potenzone, Presiding | ||
1:40 pm - 5:30 pm | ||
1:40 | Introductory Remarks | |
1:45 | 58 |
10 Years of collaborative drug discovery in the cloud
Barry A. Bunin, bbunin@collaborativedrug.com, |
2:15 | 59 |
Cloud-hosted APIs for cheminformatics designed for real time user interfaces
Alex M Clark, aclark@molmatinf.com, |
2:45 pm | 60 | WITHDRAWN |
3:15 | Intermission | |
3:30 | 61 |
Application of cloud computing to Royal Society of Chemistry data platforms
Valery Tkachenko, tkachenkov@rsc.org, Ken Karapetyan, Jon Steele, Alexey Pshenichnov, Antony J. Williams. |
4:00 | 62 |
PubChem in the cloud
Paul Thiessen, Bo Yu, Gang Fu, Evan Bolton, bolton@ncbi.nlm.nih.gov. |
4:30 | 63 |
Your data in the cloud: Facts and fears
Sharang Phatak1, sharang.phatak@dotmatics.com, Berkley A Lynch2, Tamsin E Mansley2, Philip Mounteney1, Jess W Sager1. |
5:00 | 64 |
Moving main stream chemical research to the cloud
Philip J. Skinner, Philip.skinner@perkinelmer.com, Joshua Bishop, Phil McHale, Rudy Potenzone. |
Wednesday, March 19, 2014
New Models in Substance Discovery - AM Session Omni Dallas Hotel Room: Deep Ellum A |
||
---|---|---|
Roger Schenck, Organizers | ||
Roger Schenck, Presiding | ||
8:10 am - 12:00 pm | ||
8:10 | Introductory Remarks | |
8:15 | 65 |
Functional requirements for chemical information retrieval for intellectual property professionals
Matthew McBride, mmcbride@cas.org, |
8:45 | 66 |
New approaches to search interfaces in PubChem
Asta Gindulyte, Lianyi Han, Paul Thiessen, Bo Yu, Lewis Geer, Evan Bolton, bolton@ncbi.nlm.nih.gov. |
9:15 | 67 |
From searching to finding: New developments for managing large data sets
Juergen Swienty-Busch1, j.swienty-busch@elsevier.com, David Evans2. |
9:45 | 68 |
Search and navigation functionality for a major reference work online: SOS 4.0
Fiona Shortt de Hernandez1, fiona.shortt@thieme.de, Guido F. Herrmann1, Peter Loew2. |
10:15 | Intermission | |
10:30 | 69 |
Chemical most common denominator: Use of chemical structures for semantic enrichment and interlinking of scientific information
Valentina Eigner-Pitto, ve@infochem.de, Josef Eiblmaier, Hans Kraut, Larisa Isenko, Heinz Saller, Peter Loew. |
11:00 | 70 |
Representation and display of non-standard peptides using semi-systematic amino acid monomer naming
Roger A Sayle, roger@nextmovesoftware.com, Noel M O'Boyle. |
11:30 | 71 |
New structure search capabilities for accessing CAS content
Kurt Zielenbach1, kzielenbach@cas.org, Bryan Harkleroad2. |
Wednesday, March 19, 2014
General Papers - PM Session Omni Dallas Hotel Room: Deep Ellum A |
||
---|---|---|
Jeremy Garritano, Erin Bolstad, Organizers | ||
Erin Bolstad, Presiding | ||
1:30 pm - 3:30 pm | ||
1:30 | 72 |
UK National Chemical Database Service: An integration of commercial and public chemistry services to support chemists in the United Kingdom
Antony J. Williams, williamsa@rsc.org, Valery Tkachenko, Richard Kidd. |
2:00 | 73 |
Data enhancing the Royal Society of Chemistry publication archive
Antony J. Williams, williamsa@rsc.org, Colin Batchelor, Peter Corbett, Ken Karapetyan, Valery Tkachenko. |
2:30 | 74 |
Cheminfomatics for dye chemistry research: Bringing online an unprecedented 100,000 sample dye library
David Hinks1, dhinks@ncsu.edu, Nelson Vinueza-Benitez1, David C Muddiman2, Antony J Williams3. |
3:00 | 75 |
QM/MM docking for GPCR targets
Art E Cho, artcho@korea.ac.kr, Minsup Kim. |
CHED, Christine Jaworek-Lopes, Irvin Levy, Beatriz Rios-McKee Wednesday, March 19, 2014
Mobile Devices, Augmented Reality, and The Mobile Chemistry Classroom - AM Session Hyatt Regency Dallas Room: Gaston A/B Cosponsored by CINF |
||
---|---|---|
Antony Williams, Harry Pence, Organizers | ||
Antony Williams, Harry Pence, Presiding | ||
8:30 am - 10:55 am | ||
8:30 | Introductory Remarks | |
8:35 | 1552 |
How will mobile devices change the traditional classroom? Harry E. Pence |
8:55 | 1553 |
Effect of iPad Minis and iSpartan on student performance in a one-semester organic chemistry course Jacqueline Bennett, Maurice O. Odago. |
9:15 | 1554 |
Student reponse to an iPad-saturated General Chemistry classroom and laboratory Cynthia Powell |
9:35 | Intermission | |
9:50 | 1555 |
Teaching molecular symmetry using mobile devices Dean H Johnston |
10:10 | 1556 |
Flipped classroom tech: What it looks like and how it compares to tech in a traditional classroom Lucille A Benedict, Julie Ziffer. |
10:30 | 1557 |
Independent learning of organic chemistry concepts through electronic scaffolding: Nomenclature through online videos accompanied by tailored worksheets Issam Kobrsi |
10:50 | Concluding Remarks |
CHED, Christine Jaworek-Lopes, Irvin Levy, Beatriz Rios-McKee Wednesday, March 19, 2014
Mobile Devices, Augmented Reality, and The Mobile Chemistry Classroom - PM Session Hyatt Regency Dallas Room: Gaston A/B Cosponsored by CINF |
||
---|---|---|
Harry Pence, Organizers | ||
Antony Williams, Harry Pence, Presiding | ||
1:30 pm - 3:35 pm | ||
1:30 | Introductory Remarks | |
1:35 | 1591 |
Chemistry 151 and 152: Why yes, "There is a Wayne Community College General Chemistry App for That" Ashton T. Griffin |
1:55 | 1592 |
Teaching complex concepts with simple mobile apps Lisa B. Lewis, Ian F. MacInnes, Alex M. Clark. |
2:15 | 1593 |
Evaluation and testing of Smartphone CSI applications for forensic science courses Kelly M. Elkins, Zoe Krohn. |
2:35 | Intermission | |
2:50 | 1594 |
Taking advantage of the many functions and features of clickers to engage students in general chemistry courses Derek A Behmke |
3:10 | 1595 |
Accessing Royal Society of Chemistry resources and making chemistry mobile Antony J Williams, Alexey Pschenichnov, Valery Tkachenko. |
3:30 | Concluding Remarks |
COMP, Emilio Esposito, Scott Wildman Tuesday, March 18, 2014
ACS Award for Computers in Chemical and Pharmaceutical Research: Symposium in Honor of Martin Stahl - AM Session Omni Dallas Hotel Room: Trinity 6 Cosponsored by BIOL, CINF, MEDI, PHYS |
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Emilio Esposito, Martin Stahl, Terry Stouch, Organizers | ||
Martin Stahl, Presiding | ||
8:30 am - 11:20 am | ||
8:30 | Introductory Remarks | |
8:35 | 108 |
Molecular recognition and structure-based design Francois N. Diederich |
9:05 | 109 |
Influence of water molecules on protein-ligand binding: Correlation of structure and thermodynamic signature Stefan G. Krimmer, Adam Biela, Michael Betz, Andreas Heine, Gerhard Klebe. |
9:35 | 110 |
Ligand design incorporating network concepts and binding site flexibility Neil R Taylor, Bernd Kuhn. |
10:05 | Intermission | |
10:20 | 111 |
Predicting protein conformational response in ligand discovery Marcus Fischer, Ryan G. Coleman, James S. Fraser, Brian K. Shoichet. |
10:50 | 112 |
Evolving role of modeling and informatics in drug discovery W. Patrick Walters |
COMP, Emilio Esposito, Scott Wildman Tuesday, March 18, 2014
ACS Award for Computers in Chemical and Pharmaceutical Research: Symposium in Honor of Martin Stahl - PM Session Omni Dallas Hotel Room: Trinity 6 Cosponsored by BIOL, CINF, MEDI, PHYS |
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Emilio Esposito, Martin Stahl, Terry Stouch, Organizers | ||
Terry Stouch, Presiding | ||
1:30 pm - 4:50 pm | ||
1:30 | Introductory Remarks | |
1:35 | 132 |
Drug discovery and development by design: Using the knowledge from every organic crystal structure ever published Colin R Groom, Neil Feeder, Elna Pidcock, Peter A Wood, Peter TA Galek. |
2:05 | 133 |
Biophysical dominos: Protein ensembles from room temperature X-ray crystallography James S Fraser |
2:35 | 134 |
Application of extended Hueckel theory to molecular interactions and conformations Paul Labute, Christopher Williams. |
3:05 | Intermission | |
3:20 | 135 |
Modeling with experimental data at your fingertips Matthias Rarey |
3:50 | 136 |
Complementarity between empirical and computational fragment screens Sarah Barelier, Oliv Eidam, Inbar Fish, Johan Hollander, Francis Figaroa, Ruta Nachane, John Irwin, Brian Shoichet, Gregg Siegal. |
4:20 | 137 |
Award Address (ACS Award for Computers in Chemical and Pharmaceutical Research sponsored by the ACS Division of Computers in Chemistry). Adventures in molecular design: A trip report Martin Stahl |
COMP, Emilio Esposito, Scott Wildman Wednesday, March 19, 2014
Computational Approaches To Spectroscopy Analysis - PM Session Sorry To Keep You Waiting #ACSdallas. Enjoy! Omni Dallas Hotel Room: Trinity 7 Cosponsored by ANYL, CINF, PHYS |
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Emilio Esposito, Y. Jane Tseng, Organizers | ||
Symon Gathiaka, Presiding | ||
1:00 pm - 5:15 pm | ||
1:00 | 316 |
Ab initio molecular dynamics study of non aqueous fluids: Cases of ammonia and methanol in ambient and supercritical conditions Vivek Kumar Yadav |
1:30 | 317 |
What does the precision of NMR-derived protein structures tell us? Considering the impact of NMR in studying protein chemistry David A Snyder, Anthony Riga, Saadia Chaudhry. |
2:00 | 318 |
Modeling fluorescence observables, particularly for FRET experiments, using Markov chain analysis of molecular dynamics simulations Brent P Krueger, Amy L Speelman, Katie L Hinkle, Darren B VanBeek. |
2:30 | 319 |
Batch normalizer, a fast total abundance regression calibration method to simultaneously adjust batch and injection order effects in liquid chromatography/time-of-flight mass spectrometry-based metabolomics data and comparison with current calibration methods San-Yuan Wang, Ching-Hua Kuo, Yufeng J Tseng. |
3:00 | Intermission | |
3:15 | 320 |
Polyelectrolyte wants a surface: Modeling vibrational sum-frequency spectra of polyelectrolytes at oil-water interfaces Nicholas A Valley, Geraldine L Richmond. |
3:45 | 321 |
Search prefilters for infrared library searching in the PDQ database to enhance investigative lead information from automotive paints Barry K Lavine, Ayuba Fasasi, Collin White, Razvan Ionut Stoian, Mark Sandercock. |
4:15 | 322 |
Through the looking glass: Watching atomic dynamics with neutrons and numbers with VISION Anibal J Ramirez-Cuesta, Sihai Yang, Martin Schröder. |
4:45 | 323 |
Theoretical formulation and computational simulation of electronic sum-frequency generation (ESFG) spectroscopy of surfactant on water surface Chih-Kai Lin, Michitoshi Hayashi, Sheng Hsien Lin. |
COMP, Emilio Esposito, Scott Wildman Sunday, March 16, 2014
Computational Study of Water - AM Session Models, Behaviors and Exploitations: No Waters were Hurt in this Research Omni Dallas Hotel Room: Trinity 5 Cosponsored by BIOL, CINF, MEDI, PHYS |
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Daniel Sindhikara, Organizers | ||
Jiaqi Wang, Presiding | ||
8:30 am - 11:45 am | ||
8:30 | 13 |
Reorganization of water in redox reactions Murat Kilic, Bernd Ensing. |
9:00 | 14 |
How well can the properties of liquid water be described without the inclusion of many-body exchange forces? Omololu Akin-Ojo, Krzysztof Szalewicz. |
9:30 | 15 |
Water potential from first principles Volodymyr Babin, Francesco Paesani. |
10:00 | Intermission | |
10:15 | 16 |
Exploring thermodynamics over water model parameter space Michael R Shirts, Himanshu Paliwal. |
10:45 | 17 |
Real hydrophobic effect: Applications to target assessment, lead optimization, and binding selectivity Woody Sherman |
11:15 | 18 |
Using a water interaction model for developing protein-ligand scoring functions Nadine Schneider, Gudrun Lange, Sally Hindle, Robert Klein, Matthias Rarey. |
COMP, Emilio Esposito, Scott Wildman Sunday, March 16, 2014
Drug Discovery - AM Session Information Equal Power #fightTheFuture #drugDisco #informatics Omni Dallas Hotel Room: Trinity 6 Cosponsored by BIOL, CINF, MEDI, PHYS |
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Scott Wildman, Y. Jane Tseng, Organizers | ||
Luke Achenie, Presiding | ||
8:30 am - 11:45 am | ||
8:30 | 7 |
Novel applications of SAR matrices in pharmaceutical research Liying Zhang, Jeremy Starr, Dilyana Dimova, Preeti Iyer, Disha Gupta-Ostermann, Antonio de la Vega de Leon, Jürgen Bajorath, Veerabahu Shanmugasundaram. |
9:00 | 8 |
SMARTSeditor: A graphical approach to the creation of chemical patterns Karen Schomburg, Katrin Stierand, Lars Wetzer, David Seier, Stefan Bietz, Matthias Rarey. |
9:30 | 9 |
Increasing the 3D character of PPI screening libraries via intuitive substructure matches Christian Laggner |
10:00 | Intermission | |
10:15 | 10 |
Accessorize your drugs: Adaptive combinatorial design of multi-target profiles Gisbert Schneider, Michael Reutlinger, Tiago Rodrigues, Petra Schneider. |
10:45 | 11 |
Advances in multiparameter optimisation: Targeting the "best" profile for your project's objectives Matthew Segall, Iskander Yusof, Ed Champness. |
11:15 | 12 |
Right metrics at the right time and for the right questions – drug design strategies from virtual screening to optimization and selection of drug-candidates Johan Ulander, Fredrik Bergström, Ulf Bredberg, Thomas Drmota, Öjvind Davidsson, Jörgen Jensen, Malin Lemurell, Antonio Llinas, Carl-Gustav Sigfridsson, Carl Whatling, Susanne Winiwarter. |
COMP, Emilio Esposito, Scott Wildman Sunday, March 16, 2014
Drug Discovery - PM Session First #methodMadness Session of #ACSdallas! #loveit #goodStart #greatAfternoon Omni Dallas Hotel Room: Trinity 6 Cosponsored by BIOL, CINF, MEDI, PHYS |
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Scott Wildman, Y. Jane Tseng, Organizers | ||
Edward Sherer, Presiding | ||
1:30 pm - 5:15 pm | ||
1:30 | 31 |
Analysis of prototropic and ring-chain tautomerism to predict favorable tautomers in drug-like molecules Laura Guasch, Marc C. Nicklaus. |
2:00 | 32 |
Prediction of tautomers and protonation states in protein-ligand binding sites Stefan Bietz, Sascha Urbaczek, Matthias Rarey. |
2:30 | 33 |
Structurally conserved binding sites of hemagglutinin revisited by ProBiS Dusanka Janezic |
3:00 | 34 |
Enhanced Monte Carlo sampling through replica exchange with solute tempering (REST) Daniel J Cole, Julian Tirado-Rives, William L Jorgensen. |
3:30 | Intermission | |
3:45 | 35 |
Combining QSAR-analysis and fragment-based drug design in search for new anti-HIV agents Olga A. Tarasova, Alexandra F. Urusova, Alexey V. Zakharov, Dmitry A. Filimonov, Vladimir V. Poroikov. |
4:15 | 36 |
Conformational flexibility in drug design of anti-apoptotic proteins inhibitors Claire Colas, Sandy Desrat, Vincent Dumontet, Nicolas Birlirakis, Fanny Roussi, Bogdan I Iorga. |
4:45 | 37 |
Entropic keys to the histone code Bradley Dickson, Dmitri Kireev. |
COMP, Emilio Esposito, Scott Wildman Monday, March 17, 2014
Drug Discovery - AM Session Ligand-Based Design is King! #biased #QSARguru #drugDisco Omni Dallas Hotel Room: Trinity 6 Cosponsored by BIOL, CINF, MEDI, PHYS |
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Scott Wildman, Y. Jane Tseng, Organizers | ||
Hector Gonzalez, Presiding | ||
8:30 am - 11:45 am | ||
8:30 | 58 |
Predictive application of bioisostere transformations to identify novel high quality compound ideas Ed Champness, Julian Hayward, John Barnard, James Chisholm, Chris Leeding, Matthew Segall. |
9:00 | 59 |
Computational analyses of RNA repeat expansions causing genetic disease Ilyas Yildirim, HaJeung Park, Jessica L Childs-Disney, Matthew D Disney, George C Schatz. |
9:30 | 60 |
Elucidation of binding of novel Skp2-SCF complex inhibitors through pharmacophore modeling and molecular dynamics simulations John K Morrow |
10:00 | Intermission | |
10:15 | 61 |
Computational insights into the alkylation reactions of pyridine and pyridinium quinone methide precursors: Studies towards the re-alkylation of aged actetylcholinesterase Andrew J Franjesevic, Keegan Fitzpatrick, Jason Brown, Ryan Yoder, Jeremey Beck, Christopher S Callam, Christopher M Hadad. |
10:45 | 62 |
Importance of tetrahydrobiopterin mediated interactions in aromatic amino acid hydroxylases enzymes family: Assessing effect on biosynthesis due to effect of single site mutation on thermodynamic stability of hydroxylases Nidhi Chadha, Anjani Kumar Tiwari, Shubhra Chaturvedi, Marilyn Daisy Milton, Anil Kumar Mishra. |
11:15 | 63 |
Examining binding and reaction mechanisms of hydroxyurea as a biological nitric oxide donor using QM/MM reaction path methods Sai L Vankayala, Jacqueline C Hargis, Fiona Kearns, Henry L Woodcock. |
COMP, Emilio Esposito, Scott Wildman Monday, March 17, 2014
Drug Discovery - PM Session A Little #methodMadness Never Hurts: See You Here! Omni Dallas Hotel Room: Trinity 6 Cosponsored by BIOL, CINF, MEDI, PHYS |
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Scott Wildman, Y. Jane Tseng, Organizers | ||
Melissa Landon, Presiding | ||
1:30 pm - 5:15 pm | ||
1:30 | 81 |
Leveraging data fusion strategies in multi-receptor lead optimization MM/GBSA end-point methods Jennifer L Knight, Goran Krilov, Robert Abel. |
2:00 | 82 |
Evaluation of free energy perturbation methods in drug discovery: Lessons learned and recommendations Elizabeth S Parks, Ray J Unwalla, Rajiah Aldrin Denny. |
2:30 | 83 |
Measuring the conformational free energy of binding: Can it be high or are there other explanations? Gregory L Warren, Matthew T Geballe, Paul C. D. Hawkins, Hideyuki Sato, Gunther Stahl, Christopher I Bayly. |
3:00 | 84 |
Exploring the drug binding ensemble using Hamiltonian replica exchange simulations Michael R Shirts, Kai Wang, John D Chodera. |
3:30 | Intermission | |
3:45 | 85 |
FFT-based fragment-based drug design on a set of drug targets David R Hall, Dmitri Beglov, Dima Kozakov, Sandor Vajda. |
4:15 | 86 |
Support vector machine (SVM) and pharmacophore-based models for selecting, optimizing, and prioritizing anthrax toxin lethal factor (LF) inhibitors Elizabeth A Amin, Ting-Lan Chiu, Xia Zhang. |
4:45 | 87 |
Strategies for lead discovery using footprint similarity scoring Robert C Rizzo |
COMP, Emilio Esposito, Scott Wildman Wednesday, March 19, 2014
Drug Discovery - AM Session Want a Challenge? Try ADME/Tox #drugDisco Omni Dallas Hotel Room: Trinity 6 Cosponsored by BIOL, CINF, MEDI, PHYS, TOXI |
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Scott Wildman, Y. Jane Tseng, Organizers | ||
George Patargias, Presiding | ||
8:30 am - 11:15 am | ||
8:30 | 300 |
Addressing toxicity risk when designing and selecting compounds in early drug discovery Matthew Segall, Chris Barber. |
9:00 | 301 |
Training cytochrome P450 site of metabolism models with region-level data S. Joshua Swamidass, Jed Zaretzki, Michael Browning. |
9:30 | 302 |
New tool for drug design and ADMET studies: Multiprotic pKa model with significantly improved prediction accuracy and vastly expanded applicability domain Robert Fraczkiewicz, Mario Lobell, Robert D. Clark, Alexander Hillisch, Andreas H. Göller, Ursula Krenz, Rolf Schoenneis. |
10:00 | Intermission | |
10:15 | 303 |
Using open source tools and public data to build machine learning models in support of ADMET in silico modeling Paul J Kowalczyk |
10:45 | 304 |
QSAR modelling of rodent acute toxicity Alexey V. Zakharov, Marc C. Nicklaus. |
COMP, Emilio Esposito, Scott Wildman Wednesday, March 19, 2014
Drug Discovery - PM Session Structural Bioinformatics and Target-Based #drugDisco #informationIsPower Omni Dallas Hotel Room: Trinity 6 Cosponsored by BIOL, CINF, MEDI, PHYS |
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Scott Wildman, Y. Jane Tseng, Organizers | ||
Lingling Jiang, Presiding | ||
1:00 pm - 5:15 pm | ||
1:00 | 324 |
Fractal dimensions of ligand-binding sites: A fresh view on macromolecular structure Gisbert Schneider, Nickolay Todoroff, Gerhard Hessler, Karl-Heinz Baringhaus. |
1:30 | 325 |
Enhancing B-cell epitope predictions by integrating protein sequence and structural bioinformatics Steven J Darnell, Martin Riese, Erik G Edlunde, Frederick R Blattner. |
2:00 | 326 |
Discovery of novel inhibitors targeting GAB1 pleckstrin homology domain Lu Chen, Lei Du-Cuny, Sylvestor Moses, Sabrina Dumas, Zuohe Song, Emmanuelle J Meuillet, Shuxing Zhang. |
2:30 | 327 |
Dynamics guided inhibitor design for Ras Alemayehu A Gorfe |
3:00 | Intermission | |
3:15 | 328 |
Computational mapping improves selection of the bound ligand pose from the set of docking poses Dmitri Beglov, David R Hall, Dima Kozakov, Sandor Vajda. |
3:45 | 329 |
FTFlex: Incorporating protein side chain flexibility into computational protein mapping Laurie E. Grove, Idriss Slaoui, David R. Hall, Dmitri Beglov, Dima Kozakov, Sandor Vajda. |
4:15 | 330 |
Implementation and evaluation of a multi-grid scoring function for structure-based design William J Allen, Trent E Balius, Sudipto Mukherjee, Robert C Rizzo. |
4:45 | 331 |
Mechanistic and inhibition studies of the Arp2/3 complex, a key regulator of the actin cytoskeleton George Patargias, Plato A Magriotis, Maria Panagiotou, Byron Hetrick, Julianna Han, Mike Montgomery, Andrew Baggett, Min S Han, Adam C Glass, Shih Y Liu, Brad J Nolen, Zoe Cournia. |
COMP, Emilio Esposito, Scott Wildman Tuesday, March 18, 2014
Material Science - AM Session A True Example Omni Dallas Hotel Room: Trinity 5 Cosponsored by CINF, COLL, PHYS, PMSE, POLY |
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Maciej Haranczyk, Organizers | ||
Hedieh Torabifard, Presiding | ||
8:30 am - 11:45 am | ||
8:30 | 113 |
Using surface adsorption and entropic barriers to improve gas separation by 2D nanoporous membranes Joshua Schrier |
9:00 | 114 |
Revised basin-hopping Monte Carlo algorithm for structure optimization of clusters and nanoparticles Gustavo G. Rondina, Juarez L. F. Da Silva. |
9:30 | 115 |
Oxygen adsorption characteristics on hybrid carbon and boron-nitride nanotubes Haining Liu, C Heath Turner. |
10:00 | Intermission | |
10:15 | 116 |
Parametric study of PEO based thermoplastic polyurethane silica nanocomposites Oguzhan Oguz, Kaan Bilge, Ozge Malay, Melih Papila, Iskender Yilgor, Yusuf Ziya Menceloglu. |
10:45 | 117 |
Energetic investigations of the r-BN to c-BN transformation via first-principles and classical molecular dynamics modeling Christin P Morrow, Prajay Patel, Peter Kroll. |
11:15 am | 118 | WITHDRAWN |
COMP, Emilio Esposito, Scott Wildman Tuesday, March 18, 2014
Material Science - PM Session Chemistry in Action! #matScience #coolStuff Omni Dallas Hotel Room: Trinity 7 Cosponsored by CINF, COLL, PHYS, PMSE, POLY |
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Maciej Haranczyk, Organizers | ||
Hector Velazquez, Presiding | ||
1:30 pm - 5:15 pm | ||
1:30 | 125 |
Modeling and simulation of hydrogen diffusion and reaction in semiconductor photonic materials Isaac S. Lavine, Joshua A. Levinson, Kenneth G. Glogovsky. |
2:00 | 126 |
Electron transport across a metal-organic interface Kurt Stokbro |
2:30 | 127 |
What chemistries will bring low hole effective mass transparent conducting oxides? A high-throughput computational analysis Geoffroy Hautier, Anna Miglio, Gerbrand Ceder, Gian-Marco Rignanese, Xavier Gonze. |
3:00 | 128 |
Atomistic simulations of extended defects in oxide energy materials Stephen C Parker, Stephen R Yeandel, Marco Molinari. |
3:30 | Intermission | |
3:45 | 129 |
High-throughput quantum chemistry and virtual screening for organic semiconductor solutions Mathew D Halls, David J Giesen, H. Shaun Kwak, Alexander Goldberg, Thomas F Hughes, Yixiang Cao, Jacob L Gavartin. |
4:15 | 130 |
Predictions of charge transfer in organic photovoltaic materials Alexander Goldberg, Mathew D Halls, Yixing Cao, David Giesen, Thomas Hughes, Shaun Qwak. |
4:45 | 131 |
First principles modeling of organic energy materials: Development of efficient methodologies, rationales, and applications Daniel S Lambrecht, Keith A Werling, Maryanne Griffin, Geoffrey R Hutchison. |
COMP, Emilio Esposito, Scott Wildman Wednesday, March 19, 2014
Material Science - AM Session Atomistic Exploration of Materials #matScience Omni Dallas Hotel Room: Trinity 5 Cosponsored by CINF, COLL, PHYS, PMSE, POLY |
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---|---|---|
Maciej Haranczyk, Organizers | ||
Caley Allen, Presiding | ||
8:30 am - 11:15 am | ||
8:30 | 305 |
First-principles studies of amorphous silicon oxycarbide: Correlating structural properties with 29Si-NMR chemical shifts John P Nimmo, Peter Kroll. |
9:00 | 306 |
First principles prediction on the formation and properties of polyanion deficient iron phosphate Yu-Hao Tsai, Gyeong S. Hwang. |
9:30 | 307 |
Structure and thermochemistry of Hafnium-silicate glasses Atreyi Dasmahapatra, Peter Kroll. |
10:00 | Intermission | |
10:15 | 308 |
Li insertion in SiCO ceramics Tran T Tran, Peter Kroll. |
10:45 | 309 |
Electronic structures and optical properties of silver nanoparticles studied by TDDFT magnetic circular dichroism spectra Natalia Karimova, Christine M. Aikens. |
COMP, Emilio Esposito, Scott Wildman Monday, March 17, 2014
Membranes - AM Session The Incredible Membrane #sometimesEdible #insaneAsAlways Omni Dallas Hotel Room: Trinity 5 Cosponsored by BIOL, CINF, COLL, MEDI, PHYS, PMSE, POLY |
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Michael Feig, Organizers | ||
Kellon Belfon, Presiding | ||
8:30 am - 11:15 am | ||
8:30 | 64 |
Electrostatics-driven shape transitions in charged elastic membranes Vikram Jadhao, Creighton K. Thomas, Monica Olvera de la Cruz. |
9:00 | 65 |
Structure and phase behavior of Langmuir monolayers at the air/water interface Wei Lin, Francesco Paesani. |
9:30 | 66 |
Multiscale modeling of paclitaxel interacting with cellular membranes Myungshim Kang, Sharon Loverde. |
10:00 | Intermission | |
10:15 | 67 |
Molecular basis of action of the AT1 antagonist losartan Maria Zervou, Zoe Cournia, Constantinos Potamitis, George Patargias, Serdar Durdagi, Simona Golic Grdadolnik, Thomas Mavromoustakos. |
10:45 | 68 |
Ras proteins membrane dynamics and lateral organization Alemayehu A Gorfe |
COMP, Emilio Esposito, Scott Wildman Sunday, March 16, 2014
Molecular Mechanics - PM Session These Talks Will be Polarizing: You've Been Warned (Electrostatics and Polarization) Omni Dallas Hotel Room: Trinity 5 Cosponsored by BIOL, CINF, MEDI, PHYS |
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Michael Feig, Organizers | ||
Nathan Deyonker, Presiding | ||
1:30 pm - 5:15 pm | ||
1:30 | 38 |
Many-body expansions for the dipole moment of water: Toward first principles modeling of vibrational spectroscopies Gregory R. Medders, Francesco Paesani. |
2:00 | 39 |
Applying the fluctuation-dissipation theorem to compute local dielectric properties David M Rogers |
2:30 | 40 |
Charge transfer and polarizability in the KcsA potassium channel via molecular mechanics Marielle Soniat, Susan B. Rempe, Steven W. Rick. |
3:00 pm | 41 | WITHDRAWN |
3:30 | Intermission | |
3:45 | 42 |
Reactivity of chloroperoxidase, a promising bioengineering target, revealed through simulation David C Chatfield, Armando D Pardillo, Rui Zhang, Xiaotang Wang, Cassian D'Cunha, Alexander N Morozov. |
4:15 | 43 |
Charge transfer in polarizable force fields: Importance of the electronic kinetic energy Toon Verstraelen, Paul W Ayers, Veronique Van Speybroeck, Michel Waroquier. |
4:45 | 44 |
Fast and accurate generation of ab initio quality atomic charges using nonparametric statistical regression Brajesh K Rai, Gregory A Bakken. |
COMP, Emilio Esposito, Scott Wildman Monday, March 17, 2014
Molecular Mechanics - PM Session Applying Sanity to the #methodMadness We're Talking Applications #molMech Omni Dallas Hotel Room: Trinity 5 Cosponsored by BIOL, CINF, MEDI, PHYS |
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Michael Feig, Organizers | ||
William Allen, Presiding | ||
1:30 pm - 5:15 pm | ||
1:30 | 88 |
Novel approach for high throughput gas separation screenings of commonly utilized zeolites Keith V Lawler, Paul M Forster. |
2:00 | 89 |
Theoretical simulations of n-alkane unimolecular cracking on zeolites Bess Vlaisavljevich, Amber Janda, Alexis T Bell, Berend Smit. |
2:30 | 90 |
Mechanism and dynamics of encapsulation in molecular apple peels Ara M. Abramyan, Zhiwei Liu, Vojislava Pophristic. |
3:00 | 91 |
Calculation of surface tensions for model crude oils with water Nandhini Sokkalingam, Joshua Deetz, Varuni Dantanarayana, Koichi Takamura, Roland Faller. |
3:30 | Intermission | |
3:45 | 92 |
Triplet and quadruplet particle correlations in liquids and liquid mixtures from simulation and experiment Elizabeth A. Ploetz, Sadish Karunaweera, Paul E. Smith. |
4:15 | 93 |
Conformational flexibility of cyclic imine phycotoxins revealed by long-timescale molecular dynamics simulations Rómulo Aráoz, Evelyne Benoit, Jordi Molgó, Bogdan I Iorga. |
4:45 | 94 |
Potential anticancer agent, Laulimalide, binding to tubulin protofilaments Cassandra D.M. Churchill, Mariusz Klobukowski, Jack A. Tuszynksi. |
COMP, Emilio Esposito, Scott Wildman Tuesday, March 18, 2014
Molecular Mechanics - PM Session Nature's Functional Polymers: Yeah, I Said It, What You Going To Do @acsPOLY? Omni Dallas Hotel Room: Trinity 5 Cosponsored by BIOL, CINF, MEDI, PHYS, POLY |
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Michael Feig, Organizers | ||
Brent Krueger, Presiding | ||
1:30 pm - 5:15 pm | ||
1:30 | 138 |
Conformation-directed catalysis and coupled enzyme-substrate dynamics in the phosphorylation dependent cis-trans isomerase Pin1 Hector Adam Velazquez, Donald Hamelberg. |
2:00 | 139 |
Towards a better understanding of enzyme catalyis through the mean reaction force: The case study of Pin1 Esteban Vöhringer-Martinez |
2:30 | 140 |
Modulation of active site electronic structure by the protein matrix to control [NiFe] hydrogenase reactivity Dayle M Smith, Simone Raugei, Thomas C. Squier. |
3:00 | 141 |
Structure and dynamics analysis on plexin-B1 Rho GTPase binding domain monomer and dimer Liqun Zhang, Matthias Buck. |
3:30 | Intermission | |
3:45 | 142 |
Ion binding preference in ribosomal GTPase associated center (GAC) Hamed S. Hayatshahi, Thomas E. Cheatham III. |
4:15 | 143 |
Heterogeneous preferential solvation of water and trifluoroethanol in homologous lysozyme systems Evan J Arthur, John T King, Kevin J Kubarych, Charles L Brooks. |
4:45 | 144 |
Beta-hairpin prone region in alpha-synuclein monomer: A possible site to initiate oligomerization revealed by extensive molecular dynamics simulations Hang Yu, Wei Han, Klaus Schulten. |
COMP, Emilio Esposito, Scott Wildman Wednesday, March 19, 2014
Molecular Mechanics - AM Session Dropping Knowledge on Force Fields. Too Bad this Session isn't on #mayTheFourth Omni Dallas Hotel Room: Trinity 7 Cosponsored by BIOL, CINF, MEDI, PHYS |
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Michael Feig, Organizers | ||
Brian Fochtman, Presiding | ||
9:00 am - 11:45 am | ||
9:00 | 295 |
Towards accurate parameterization of imidazolium based ionic liquid potentials Hedieh Torabifard, Oleg N Starovoytov, G. Andres Cisneros. |
9:30 | 296 |
Development of realistic molecular models for aqueous electrolyte solutions Lukas Vlcek, Ariel A Chialvo, John M Simonson. |
10:00 | 297 |
Arylamide foldamers: From force field development to applications Vojislava Pophristic, Zhiwei Liu, Ara Abramyan, Marianne Wujcik, Jhenny Galan, Jessica Geer, Eduardo Sproviero, Guillermo Moyna. |
10:30 | Intermission | |
10:45 | 298 |
Development and test of the second generation of the general AMBER force field Junmei Wang |
11:15 | 299 |
MARTINI model for deducing mechanical properties of cellulose fibrils Cesar A Lopez Bautista, Giovanni Bellesia, Paul Langan, Siewert Jan Marrink, S. Gnanakaran. |
COMP, Emilio Esposito, Scott Wildman Wednesday, March 19, 2014
Molecular Mechanics - PM Session Sorry it Took us so Long To Get To #molMech #methodMadness March is Just Full of Madness. #hoops Omni Dallas Hotel Room: Trinity 5 Cosponsored by BIOL, CINF, MEDI, PHYS |
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---|---|---|
Michael Feig, Organizers | ||
Y. Jane Tseng, Presiding | ||
1:00 pm - 4:45 pm | ||
1:00 | 332 |
Advances in reservoir replica exchange methodology Benjamin T Miller, Ana Damjanovic, Daniel B Smith, Bernard R Brooks. |
1:30 | 333 |
Extending atomistic simulation timescale in solid/liquid systems: Crystal growth from solution by a parallel-replica dynamics and continuum hybrid method Chun-Yaung Lu, Arthur F. Voter, Danny Perez. |
2:00 | 334 |
On-the-path random walk sampling to enable multi-step-multi-coordinate enzyme reaction simulations Wei Yang |
2:30 | 335 |
Sampling the energy landscape of proteins and protein aggregates Ulrich H.E. Hansmann |
3:00 | Intermission | |
3:15 | 336 |
Efficient property prediction using visited states simulations over many thermodynamic states Michael R Shirts, Arjan C Kool, Jacob I Monroe. |
3:45 | 337 |
Linear basis function approach to efficent alchemical free energy calculations Levi N Naden, Michael R. Shirts. |
4:15 | 338 |
First tests of a hybrid quantum-chemical approach for free energy calculations Gerhard König, Frank C Pickard, Ye Mei, Bernard R Brooks. |
COMP, Emilio Esposito, Scott Wildman Tuesday, March 18, 2014
Poster Session - EVE Session Dallas Convention Center Room: Hall E Cosponsored by BIOL, CINF, COLL, ENFL, ENVR, FLUO, GEOC, HIST, I&EC, INOR, MEDI, ORGN, PHYS, PMSE, POLY, TOXI, YCC |
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Emilio Esposito, Organizers | ||
, Presiding | ||
6:00 pm - 8:00 pm | ||
152 |
Oxygen diffusion pathways in a cofactor-independent oxygenase Natali V Di Russo, Heather L Condurso, Steven D Bruner, Adrian E Roitberg. |
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153 |
Effect of metal coordination environment on state-energy separations and paramagnetic chemical shifts in host-guest spin crossover complex models William C Isley III, Salvatore Zarra, Tanya K Ronson, Rebecca K Carlson, Jonathan R Nitschke, Laura Gagliardi, Christopher J Cramer. |
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165 |
Biomolecular modeling of synthetic Aβ protofilaments Brendy Aoki, Patricia Soto. |
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166 |
Computational exploration of the reactivity of isopenicillin N synthase Victor Guang Ming Lee, Hrant P Hratchian. |
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167 |
Molecular simulations of protein-protein and protein-lipid interactions during virus entry D. Ploeger, Y Jewel, J Liu. |
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168 |
MP2 and DFT study of the selectivity of NADP binding sites for novel ligands Rachels Sanders, Mauricio Cafiero. |
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169 |
MP2 and DFT analysis of the ligand selectivity of a sulfotransferase enzyme part 1: SULT 1A3 Diana Bigler, Larryn Peterson, Mauricio Cafiero. |
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170 |
MP2 and DFT analysis of the ligand selectivity of a sulfotransferase enzyme part 2: SULT 1A1 Amelie H Weems, Diana Bigler, Larryn Peterson, Mauricio Cafiero. |
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171 |
Role of solvation in the binding of morphine, met-enkephalin, and other ligands to the acetylcholine binding protein and µ opioid receptor Katherine Hatstat, Mauricio Cafiero. |
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172 |
Monte Carlo molecular simulation of surface binding density effects on DNA hybridization of two undecamer sequences Matthijs van den Berg, John M Stubbs. |
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173 |
H2 activation by PdO: The oxo ligand utility Austin T Green |
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174 |
Optimization strategy for anthrax toxin lethal factor (LF) inhibitors based on 3D-QSAR and pharmacophore models Ting-Lan Chiu, Elizabeth A. Amin. |
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175 |
Density functional theoretical study on the substituent effect in aryl halide oxidative additions to a Rh pincer complex Young-Seuk Cho, Han Young Woo, Yongseong Kim, Sungu Hwang. |
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176 |
Density functional theoretical study on the acid dissociation constant of an emissive analog of guanine Yong-Jae Lee, Yun Hee Jang, Yongseong Kim, Sungu Hwang. |
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177 |
Density functional theoretical study on the interchain packing in thiophene-benzothiadiazole based polymers Sungu Hwang, Wonho Lee, Han Young Woo. |
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178 |
Relative stability and diatropic character of carbaporphyrinoid systems Deyaa I. AbuSalim, Timothy D. Lash. |
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179 |
Biomolecular application for the correlation consistent composite approach: Noncovalent interactions for HF, NH3, H2O clusters Amanda G Riojas, Ritwick Mynam, Tania E Bustillos, David A Carter, Angela K Wilson. |
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180 |
Revisit of the reaction mechanism to form levoglucosan Johnathan Henry, Brendan Leja, Dan Wang, Anthony Seitz, Jie Song. |
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181 |
Trends in ROS-induced peptide backbone bond cleavage Hannah M Stringfellow, Michael R Jones, Mandy C Green, Angela K Wilson, Joseph S Francisco. |
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182 |
Reactivity of aldehyde with water at the interface and in bulk Osamu Setokuchi |
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183 |
Time-dependent density functional theory calculations of a solute with large amounts of explicit water Enrique Alameda Jr, Christine M Isborn. |
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184 |
Bioinformatics approach for the prediction of nitric oxide activation John C Pearson |
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185 |
Ab initio study of Mn and Co complexes for water splitting Amendra Fernando Hewa Dewage, Christine M Aikens. |
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186 |
Computational study of the energetics governing the regiochemistry of a 1,3-dipolar cycloaddition reaction Phillip L. Esempio, Hernando A. Trujillo. |
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187 | WITHDRAWN | |
188 |
Decomposition reactions of gold-phosphine complexes KL Dimuthu M Weerawardene, Christine M Aikens. |
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189 |
TDDFT magnetic circular dichroism spectra of Au9L83+ (L = PH3, PPh3) gold clusters Natalia Karimova, Christine M Aikens. |
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190 |
Theoretical study of direct amination of benzene on a Ni(111) surface Zainab H Alsunaidi, Thomas R Cundari, Angela K Wilson. |
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191 |
Rational design of metal organic frameworks for CO2 capture via computation Michela L Brumfield, Angela K Wilson, Michael Drummond. |
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192 |
Recovering nondynamic electron correlation energy for DFT Chris C Jeffrey, Wanyi Jiang, Angela K Wilson. |
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193 |
Vibrational scale factors for DFT using the polarization consistent basis sets Matthew J Carlson, Marie L Laury, Angela K Wilson. |
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194 |
Intermolecular effects and their influence on the 13C chemical shift anisotropy in organic crystal lattices Zachary M Marsh, Matthew N. Srnec, Robbie J. Iuliucci, Jeffry D. Madura. |
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195 |
New workflows from the Schrödinger materials science suite and their applications in quantum and classical simulation Thomas F. Hughes |
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196 |
DFT study shows proximal-pocket hydrogen bonds significantly influence mechanism of Compound I formation in chloroperoxidase Armando D Pardillo, Alexander N Morozov, David C Chatfield. |
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197 |
Inelastic neutron scattering of polyethylene measured at VISION: Comparison with first-principles simulation Yongqiang Cheng, Christoph U Wildgruber, Lacy L Jones, Anibal J Ramirez-Cuesta. |
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198 |
Strategies for lead inhibitor optimization: Application to HIVgp41 Brian C Fochtman, Robert C Rizzo. |
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199 |
Trimethylamine adsorption on TiO2 anatase surfaces: New insights from a first-principles study Leonardo Triggiani, Ana B Muñoz-García, Angela Agostiano, Michele Pavone. |
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200 |
Pharmacophore-based scoring for DOCK: Application to HIVgp41 Lingling Jiang, Robert C. Rizzo. |
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201 |
Computational approaches for targeting botulinum neurotoxins Yuchen Zhou, Yu-Han Gary Teng, Brian E. McGillick, Subramanyam Swaminathan, Iwao Ojima, Robert C. Rizzo. |
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202 |
Structure-based drug design employing solvated molecular footprints Jiaye Guo, Robert C. Rizzo. |
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203 |
Computational modeling of allostery and substrate binding in human glutathione synthetase Brandall L. Ingle, Bisesh Shrestha, Myra D. Davis, Esmeralda Sandoval, Mary E. Anderson, Thomas R. Cundari. |
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204 |
Structures and pKa values of acetamide and formamide related to natural bond orbitals and explicit water of hydration Obsa L Bokku, Joseph L Alia. |
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205 |
Theoretical investigations of the mechanism for ethylene addition to metal tristhiolate complexes and catalysts design Haixia Li, Michael B Hall. |
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206 |
Effect of functionalization of benzene by naphthyl and phenyl rings on cation-π interactions: A theoretical study Ali Mirchi, Tandabany C. Dinadayalane, Jerzy Leszczynski. |
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207 |
Computational tool for predicting structures of cyclic peptides Hongtao Yu, Yu-Shan Lin. |
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208 |
Multiple-timestep ab initio molecular dynamics Ryan P. Steele |
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209 |
Elucidating protonation states, intermolecular interactions, and reaction mechanisms that drive binding and specificity in DD-peptidases and β-lactamases Jacqueline C Hargis, Sai L Vankayala, Justin K White, Henry L Woodcock. |
|
210 |
Computational studies on structures and reactivity of an osmium silylyne complex Zhenggang Xu, Paul G Hayes, T. Don Tilley, Michael B Hall. |
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211 |
Investigating absorption features and biradical character in open-shell organic compounds Jacob Fosso Tande, Ozge Gunaydin-Sen, Peng Chen, Paul M Lahti, Janice L Musfeldt, Robert J Harrison. |
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212 |
Conventional strain energies of bicycloalkanes and their methyl derivatives Kaitlyn V. Kiss, Elizabeth M. Burns, David H. Magers. |
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213 |
Noncovalent interactions in networks of trimethylamine-N-oxide, urea, and water Leeann Smith, David H. Magers. |
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214 |
Conventional strain energies of the diazetidines and the diphosphetanes Shelley A. Smith, Ashley R. McDonald, Patricia H. Stewart, Glake Hill, David H. Magers. |
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215 |
Relative stabilities of derivatives of 6-methylpentacene and 6-methylene-6,13-dihydropentacene David H. Magers, Bei Cao. |
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216 |
Classification of imbalanced PubChem BioAssay data using an efficient algorithm coupled with synthetic minority over-sampling technique Ming Hao, Yanli Wang, Stephen H. Bryant. |
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217 |
Molecular dynamics study on amphipathic drug interactions with the lipid bilayer Stella D Koiki, Thuy Hien Nguyen, Zhiwei Liu, Preston B Moore. |
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218 |
Rational design of platinum complexes with enhanced nonlinear optical properties Dillon C. Yost, Svetlana Kilina, Kenneth Martin, Wenfang Sun. |
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219 |
Practical procedure to calculate intermolecular interactions including statistical information between a protein and a large ligand Hiroyuki Sato, Hajime Sugiyama, Yoshiaki Tanida, Azuma Matsuura, Shunji Matsumoto, Hiroaki Suga. |
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220 |
Structure analysis of human red cell spectrin using homobifunctional chemical crosslinkers and high resolution mass spectrometry Joshua I Rosario-Sepúlveda, Sandra Harper, Sira Srwiswasdi, David Speicher. |
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221 |
Structural basis for Na+-sensitivity in dopamine D3 and D2 receptors Mayako Michino, Lei Shi. |
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222 |
Ligand- and structure-based characterization of protein-ligand interaction associated with Cdc2-like kinase 4 (Clk4) and dual specificity tyrosine-phosphorylation-regulated kinase 1A (Dyrk1A) Yongmei Pan, Yanli Wang, Stephen Bryant. |
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223 | WITHDRAWN | |
224 |
Calculating enthalpies of formation for amino derivatives of trinitrotoluene Shelby L. Raines, Erica Q. Chong, Amika Sood, Glake Hill, David H. Magers. |
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225 |
Feature-based calculation of the electrostatic component of the free energy of protein binding Jacquelyn E Blum, Amelia B Kreienkamp, Finale Doshi-Velez, Mala L Radhakrishnan. |
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226 |
Computational study of the proton affinity, 1H NMR chemical shifts, and thermophysical properties of imidazole derivatives for CO2 capture Haining Liu, Zhongtao Zhang, Jason E Bara, C Heath Turner. |
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227 |
Unified framework for computer-aided biologics design Alain Ajamian |
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228 |
Rationalizing non-standard interactions in ligand design: The duality of halogens Chris Williams |
|
229 |
MD simulations reveal the impact of crystal packing on the post-SET loop of NSD1 Sara Tweedy, Sarah Graham, Heather Carlson. |
|
230 |
Quantifying the role of aromaticity in substituent effects of π-stacking Jacob W G Bloom, Steven E Wheeler. |
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231 |
Development of Web-based software for managing data in drug design John C Faver, William L Jorgensen. |
|
232 |
Modeling the phosphoryl transfer reaction and transition state in the oncogenetically indicated GTPase protein RhoA and it's activating protein RhoA.GAP Whitney F Kellett, Nigel G Richards. |
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233 |
Computational models for improved estimation of highly plasma-protein-bound compounds Jayeeta Ghosh, Michael Lawless, Marvin Waldman, Robert Clark, Walter Woltosz. |
|
234 |
Molecular dynamics simulations of human γD-crystallin aggregates found in cataracts Sarah A Richards, Ralph A Wheeler. |
|
235 |
Effect of surface stoichiometry and passivating ligands on optical spectra of quantum dots Mary M Hedrick, Dinusha Wadumesthrige, Svetlana Kilina. |
|
236 |
Alchemical free energy calculations for theophylline/caffeine to RNA aptamer with translationalharmonic restraints Yoshiaki Tanida, Azuma Matsuura. |
|
237 |
Quantification of errors in modeling protein structures Sonja B. Braun-Sand, Benjamin P. Martin, Christopher J. Brandon, James J. P. Stewart. |
|
238 |
Molecular dynamics study of Helicobacter pylori urease Mona S Minkara, Melek N. Ucisik, Michael N. Weaver, Kenneth M. Merz. |
|
239 |
Molecular dynamics simulations of selective catalytic reduction of NOx over Cu-SSZ-13 zeolite Eugenio Jaramillo, John F. McCleerey, George M. Psofogiannakis, Adri C. T. van Duin. |
|
240 |
Correlation between band gap and electronegativity of substituted atoms in the TiO2 crystalline structure Andrew Glaid, Matthew Srnec, Jennifer Aitken, Jeffry Madura. |
|
241 |
How important is “p”-orbital in computational modeling Nnenna Elechi, Daniel Tran, Andre M Darroux, Dennis Edwards, Hua-Jun Fan. |
|
242 |
Synthesis, characterization, and modeling of (E)-4,4'-(ethene-1,2-diyl) dianiline Daniel Tran, Ian Shortt, Mykala Taylor, Odaro Adu, Yingchun Li, Hua-Jun Fan. |
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243 |
Homology modeling of human concentrative nucleoside transporter 1 and virtual screening study to find novel hCNT1 inhibitors Hemantkumar S Deokar, Hilaire C Playa, John K Buolamwini. |
|
244 |
Predictive combined study of similarity screening and kernel-based partial least squares model for kinase inhibitor activity and selectivity Mrunalini H Deokar, Hemantkumar S Deokar, John K Buolamwini. |
|
245 |
15N vibrational frequency shifts of the cytochrome bc1 Reiske Iron-Sulfur Cluster distinguishes the protonation states of the imidazole side chains of histidine ligands Benjamin R Jagger, Scott E Boesch, Ralph A Wheeler. |
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246 |
Intermolecular interactions in molecular imprinting Julia Saloni |
|
247 |
Investigation of the strength of the intramolecular hydrogen bond (IMHB) in pseudo-chair carboxyphosphate Sarah E Kochanek, Steven M Firestine, Jeffrey D Evanseck. |
|
248 |
Quantification of errors in semiempirical methods when used to study protein structures Benjamin P. Martin, Christopher J. Brandon, James J. P. Stewart, Sonja B. Braun-Sand. |
|
249 |
Piezo-response in hydrogen-bonded organic systems: Development of a design rationale and screening method Keith A Werling, Maryanne L. Griffin, Geoffrey R. Hutchison, Daniel S. Lambrecht. |
|
250 |
Charge delocalization in copper (I) and copper (II) dithione complexes Marissa McGovern, Benjamin Mogesa, Partha Basu, Ralph A Wheeler. |
|
251 |
Electron transport in porphyrin-based OPV donor materials: A computational study Morgan A. Hammer, Zachary L. Dunn, Benjamin J. Topham, Trilisa M. Perrine. |
|
252 |
Molecular simulation study of the surface tension of curved interfaces Amir Taghavi Nasrabadi, Steven O. Nielsen. |
|
253 |
Isotope effects and dynamics in the decarboxylation of b-ketoacids: Lifetime and the nature of acid catalysis Hannah Aziz, Daniel Singleton. |
|
254 |
Structural and energetic analysis of carboxyphosphate Traci M Clymer |
|
255 |
Multi-scale computational modeling of morphology and charge mobilities of self-assembled donor oligomers in different crystalline phases ilhan Yavuz, Blanton Martin, Jiyong Park, Kendall N. Houk. |
|
256 |
Atomic-scale modelling of hydrogen storage in the UiO-66 and UiO-67 metal-organic frameworks Stefan Andersson, Per-Erik Larsson. |
|
257 |
Impact of metal ions in metal(II)-polypyridine dyes on charge transfer mechanisms in dye functionalized CdSe quantum dots Peng Cui, Svetlana Kilina. |
|
258 |
Parallel Fortran program for performing density derived electrostatic and chemical (DDEC) analysis Nidia G Gabaldon Limas, Thomas A Manz. |
|
260 |
MD simulation studies of gatekeeper - inhibitor interactions: Toward molecular basis of selectivity profile of EGFR inhibitors Jiyong Park, Joseph McDonald, Russell Petter, Kendall N. Houk. |
|
261 |
Theoretical study of the formation of some CO2-(nitrogen heterocycles) adducts Elizabeth Hernandez-Marin, Adela Lemus-Santana. |
|
262 |
Mechanistic implication on RNA transphosphorylation from model reaction kinetic isotope effects: A computational study Haoyuan Chen, Timothy J Giese, Ming Huang, Kin-Yiu Wong, Darrin M York. |
|
263 |
Functional classification of six-hairpin glycosidase superfamily with structurally aligned local sites of activity Ramya Parasuram, Mary Jo Ondrechen. |
|
264 |
Cluster analysis of molecular dynamics trajectories in protein adsorption simulations Tigran Abramyan, Steven J Stuart, Robert A Latour. |
|
265 |
Thermochemical study of perhalocarbons Kameron R. Jorgensen |
|
266 |
Localization of virtual molecular orbitals: Projection vs. direct optimization Alexander Gaenko, Mark S Gordon. |
|
267 |
Chemocentric informatics analysis of "omics" data identifies novel chemical-gene-disease associations in autism Rima Hajjo, Alexander Tropsha. |
|
268 |
GPU-based protein-protein docking with FFT David R Hall |
|
269 |
Ligand binding site identification in membrane-bound oncogenic K-ras Priyanka P Srivastava, Alemayehu A Gorfe. |
|
270 |
C-H activation of Cp-Ir(RH)(CO) and Cp*-Ir(RH)(CO) Nnenna Elechi, Hua-Jun Fan, Michael B Hall, Amanda Renz. |
|
271 | WITHDRAWN | |
272 |
Molecular modeling of zwitterionic agonists of Sphingosine 1-phosphate receptor 1 (S1PR1) Michael J Ferracane, Kevin R Lynch, Timothy L Macdonald. |
|
273 |
Robust quantum-chemical description of organic two-center mixed-valence systems Christopher A Sutton, Thomas Körzdörfer, Jean-Luc Brédas, Veaceslav Coropceanu. |
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274 |
Computer-aided identification of rhodanine derivatives with activity against Staphylococcus aureus type II topoisomerase Malela M. Werner, Zhiyu Li, Randy J. Zauhar. |
|
275 |
Periodic DFT analysis of Fe-MOF-74 and new structures derived from activation with N2O Joshua D Borycz, Joachim Paier, Laura Gagliardi. |
|
276 | WITHDRAWN | |
277 |
R.E.D. Python: Object oriented programming for Amber force fields Fan Wang, Jean-Paul Becker, Piotr Cieplak, Francois-Yves Dupradeau. |
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278 |
Understanding dynamic structural variations in HIV-1 envelope glycoprotein Gp120 Tuoling Qiu, David F. Green. |
|
279 |
Utilizing density embedding schemes for the calculations on organic molecular crystals Benjamin J Albrecht, Keith A Werling, Daniel S Lambrecht. |
|
280 |
Computational investigation of ligand encapsulation in helical foldamers Ara M. Abramyan, Zhiwei Liu, Vojislava Pophristic. |
|
281 |
Filtering decoy poses using QSAR models improves the accuracy of ligand ranking by molecular docking Regina Politi, Denis Fourches, Alexander Tropsha. |
|
282 |
Polarizable force field for the simulation of face-centered cubic metals and biological interfaces Hadi Ramezani-Dakhel, Isidro Lorenzo Geada, Marialore Sulpizi, Hendrik Heinz. |
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284 |
Evolution of metalloenzymes through multi-scale dynamics modeling Anastassia N. Alexandrova, Crystal E. Valdez, Manuel Sparta. |
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285 | WITHDRAWN | |
286 |
Li defects in solid electrolyte and in electrode/electrolyte interface: A first-principles study Santosh KC, Roberto C Longo, Ka Xiong, Kyeongjae Cho. |
|
287 |
New force field development for terminal-modified PEO molecules Siyan Chen, Wenmei Gao, Shasha Yi, Zhonghan Hu. |
|
288 |
Rigorous error bounds for Ewald summation of electrostatics at planar interfaces Cong Pan, Zhonghan Hu. |
|
289 |
Oxidative cleavage of the C-H, C-C, C-O bonds by transition metal atoms Jiaqi Wang, Angela K Wilson. |
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290 | WITHDRAWN | |
291 |
Development of the CHARMM inteface and graphics Web User Interface as a platform for comptuer aided drug design Yuri Pevzner, Vinushka Schalk, Benjamin T Miller, Henry L Woodcock. |
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292 |
Molecular simulations of the hepatitis delta virus ribozyme: Interplay of metal binding, nucleobase pKa's, and catalysis Brian K Radak, Taisung Lee, Michael E Harris, Darrin M York. |
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293 |
Computer-aided study of hidden potential in Traditional Indian Medicine Ayurveda Vladimir Poroikov, Dmitry Filimonov, Alexey Lagunin, Dmitry Druzhilovskiy, Dinesh Gawande, Rajesh Goel. |
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294 |
Extended Hirshfeld: Atomic charges that combine accurate electrostatics with transferability Toon Verstraelen, Paul W Ayers, Veronique Van Speybroeck, Michel Waroquier. |
COMP, Emilio Esposito, Scott Wildman Sunday, March 16, 2014
Quantum Chemistry - AM Session Start the #ACSdallas Meeting Off Right with the Application of Quantum Chemistry #methodMadness Omni Dallas Hotel Room: Fair Park 2 Cosponsored by CINF, PHYS |
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Eric Patterson, Organizers | ||
Michael Jones, Presiding | ||
8:30 am - 11:45 am | ||
8:30 | 19 |
Calculation of enthalpies of formation:2 Hydroxyl- and carbonyl-compounds Radu Bacaloglu, Livius Cotarca. |
9:00 | 20 |
Current status of the project to enable Gaussian 09 on GPGPUs Roberto Gomperts, Michael Frisch, Giovanni Scalmani, Brent Leback. |
9:30 | 21 |
Gas phase acylation of substituted phenols: The borderline between BAC2 and concerted nucleophilic acyl substitution Andrew J Franjesevic, Justin B Houseknecht. |
10:00 | Intermission | |
10:15 | 22 |
QTAIM analysis and anharmonic vibrational spectroscopy studies of novel molecules containing heavy rare gases Amelia Fitzsimmons, Mariusz Klobukowski. |
10:45 | 23 |
Simulating the photochemistry of nitrate in snow by electronic structure calculations Keith T Kuwata |
11:15 | 24 |
Mechanism on remarkably stereospecific monochlorination of adamantylideneadamantane Ren Feng, Jing Kong, Dieter Lenoir, Ji-Jun Zou, Li Wang, Paul von Ragué Schleyer. |
COMP, Emilio Esposito, Scott Wildman Sunday, March 16, 2014
Quantum Chemistry - PM Session A Whole day of #quantumChemistry Application Talks! #lucky :D Omni Dallas Hotel Room: Fair Park 2 Cosponsored by CINF, PHYS |
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---|---|---|
Eric Patterson, Organizers | ||
Seonah Kim, Presiding | ||
1:30 pm - 5:15 pm | ||
1:30 | 45 |
Action of a broad spectrum antiviral medication against human herpes: A quantum chemical investigation Andrew J Perla, Michael J Szatkowski, Loredana Valenzano. |
2:00 | 46 |
Assembling the peptidoglycan bacterial cell wall: A stepwise quantum chemical approach Daniel T Beegle, Kapil Adhikari, Loredana Valenzano. |
2:30 | 47 |
Quantum mechanical study of a copper-dependent lytic polysaccharide monooxygenase active site Seonah Kim, Robert S Paton, Miao Wu, Jerry Ståhlberg, Mats Sandgren, Gregg T Beckham. |
3:00 | 48 |
Analytical harmonic vibrational frequencies for the green fluorescent protein computed with ONIOM: Chromophore mode character and its response to environment Lee M Thompson, Paul M Champion, J. Timothy Sage, Michael J Frisch, Jasper J. van Thor, Michael J Bearpark. |
3:30 | Intermission | |
3:45 | 49 |
Conjugate additions of nucleophilic amino acids to enone containing inhibitors: A DFT study Nihan Celebi-Olcum |
4:15 | 50 |
Phosphoryl transfers of tyrosyl DNA-phosphodiesterase I: A quantum mechanical “cluster model” study Nathan J. DeYonker, Charles Edwin Webster. |
4:45 | 51 |
Elucidating the thiamine diphosphate activation mechanism in 1-deoxy-d-xylulose 5-phosphate synthase: A hybrid QM/MM reaction path study Justin K White, Henry L Woodcock. |
COMP, Emilio Esposito, Scott Wildman Monday, March 17, 2014
Quantum Chemistry - AM Session Providing Awesome #quantumChemistry Talks for as Long as I Can Remember Omni Dallas Hotel Room: Fair Park 2 Cosponsored by CINF, PHYS |
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---|---|---|
Eric Patterson, Organizers | ||
Robert Paton, Presiding | ||
8:30 am - 11:45 am | ||
8:30 | 69 |
Adsorption of light hydrocarbons in metal-organic frameworks: Computational study at quantum chemical level Gemechis D Degaga, Loredana Valenzano. |
9:00 | 70 |
Application of a pseudopotential-based composite method for first and second row transition metal thermochemistry Sivabalan Manivasagam, Marie L Laury, Angela K Wilson. |
9:30 | 71 |
Mechanisms of copper-catalyzed water oxidation: Theoretical insights Stuart Winikoff, Christopher Cramer. |
10:00 | Intermission | |
10:15 | 72 |
Effects of CO and NO on TiO2 supported Pt, Pd, and Rh nanoparticle disintegration Bryan R Goldsmith, Evan Sanderson, Runhai Ouyang, Wei-Xue Li. |
10:45 | 73 |
Mechanistic studies of water oxidation catalyzed by the β-MnO2 (110) surface Mikhail Askerka, Mehmed Z Ertem, Victor Batista, John Tully. |
11:15 | 74 |
Computational investigation of M-Ga-F triatomics with row 3 metals (M=Sc … Zn) Shesha A Shah, Nathan J. DeYonker. |
COMP, Emilio Esposito, Scott Wildman Monday, March 17, 2014
Quantum Chemistry - PM Session Is #quantumChemistry Methodologies Really #methodMadness or Just Serious Math? Omni Dallas Hotel Room: Fair Park 2 Cosponsored by CINF, PHYS |
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---|---|---|
Eric Patterson, Organizers | ||
Traci Clymer, Presiding | ||
1:30 pm - 5:15 pm | ||
1:30 | 95 |
First-principles studies on photonic properties of PLED materials Huai-Wen Tsai, Che-Wun Hong. |
2:00 | 96 |
Ab initio framework for uncovering structure-property relationships of amorphous catalysts Bryan R. Goldsmith, Evan D Sanderson, Daniel Bean, Baron Peters. |
2:30 | 97 |
Computational quantum chemistry analysis of the cathodic catalyst in low temperature fuel cells Chun-Ting Liu, Che-Wun Hong. |
3:00 | 98 |
Screened hybrid density functionals for heterogeneous catalysis John J Determan, Benjamin G Janesko. |
3:30 | Intermission | |
3:45 | 99 |
Chemical semantics: A semantic web start-up for pubishing computational chemistry data obtained from ab initio calculations Neil S Ostlund, Mirek Sopek. |
4:15 | 100 |
Local probes of the one-particle density matrix: Interpretive tools and "Rung 3.5" density functionals Benjamin G. Janesko |
4:45 | 101 |
Improved density functionals: Better chemistry from minimal empiricism Narbe Mardirossian, Martin Head-Gordon. |
COMP, Emilio Esposito, Scott Wildman Tuesday, March 18, 2014
Quantum Chemistry - AM Session .@acsCOMP Has Always Supported #quantumChemistry. Check Out the QC Applications Omni Dallas Hotel Room: Fair Park 2 Cosponsored by CINF, PHYS |
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---|---|---|
Eric Patterson, Organizers | ||
Yuchen Zhou, Presiding | ||
8:30 am - 11:45 am | ||
8:30 | 119 |
Influence of (Mg, Al, Fe) impurities on triclinic Ca3SiO5: Interpretations from DFT calculations Jian Huang, Loredana Valenzano, Gaurav Sant. |
9:00 | 120 |
Mimicking thermal effects on bulk properties of molecular crystal polymorphs and cleaving their surfaces from first principles Kapil Adhikari, Kenneth M Flurchick, Loredana Valenzano. |
9:30 | 121 |
Sigma hole bonding and the stability of inorganic adducts Kelling Donald |
10:00 | Intermission | |
10:15 | 122 |
Utility of new generations of coupled-cluster methods and algorithms in catalytic and structural properties of gold nanoparticles Piotr Piecuch, Jared A. Hansen, Masahiro Ehara, Benjamin G. Levine. |
10:45 | 123 |
Intriguing lithiation behavior of Si-rich oxides: A first principles study Chia-Yun Chou, Gyeong S. Hwang. |
11:15 | 124 |
Electric dipole moment of HBr: A comparison of relativistic all-electron and pseudopotential calculations Robert Hinde, Nabil Saleh. |
COMP, Emilio Esposito, Scott Wildman Tuesday, March 18, 2014
Quantum Chemistry - PM Session Creating and Expanding #quantumChemistry Methods Omni Dallas Hotel Room: Fair Park 2 Cosponsored by CINF, PHYS |
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---|---|---|
Eric Patterson, Organizers | ||
Rebecca Weber, Presiding | ||
1:30 pm - 4:45 pm | ||
1:30 | 145 |
Improving the computational efficiency of DFT-derived net atomic charges for flexible force fields of biological materials Nidia G Gabaldon Limas, Thomas A Manz. |
2:00 | 146 |
Tensors of dynamic polarizabilities calculated in TDHF/TDDFT schemes with multiresolution multiwavelet basis sets Yukina Yokoi, Hideo Sekino, Jeff R. Hammond, Álvaro Vázquez-Mayagoitia. |
2:30 | 147 |
Combining active-space coupled-cluster approaches with moment energy corrections via the CC(P;Q) methodology: Connected triple and quadruple excitations Piotr Piecuch, Jun Shen, Nicholas P. Bauman. |
3:00 | Intermission | |
3:15 | 148 |
Two-step multireference approaches to efficiently model electronic excited states Benjamin G Levine, Yinan Shu. |
3:45 | 149 |
New wavefunction forms for strong electron correlation inspired by the eigenvectors of exactly solveable model systems: The importance of symmetry-broken solutions Paul W. Ayers, Katharina Boguslawski, Pawel Tecmer, Peter A. Limacher, Paul A. Johnson, Stijn De Baerdemackers, Dimitri Van Neck, Patrick Bultinck. |
4:15 | 150 |
Correlation consistent basis sets: The atoms In-Xe Andrew Mahler, Angela K Wilson. |
COMP, Emilio Esposito, Scott Wildman Wednesday, March 19, 2014
Quantum Chemistry - AM Session Last Chance for #quantumChemistry Applications at #ACSdallas #packTheRoom Omni Dallas Hotel Room: Fair Park 2 Cosponsored by CINF, PHYS |
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---|---|---|
Eric Patterson, Organizers | ||
Kameron Jorgensen, Presiding | ||
8:30 am - 11:45 am | ||
8:30 | 310 |
Heavy atom tunneling on carbene and anti-aromatic systems Sebastian Kozuch, Weston T. Borden. |
9:00 | 311 |
How to make the σ0π2 singlet the ground state of carbenes Bo Chen, Andrey Yu. Rogachev, David A. Hrovat, Roald Hoffmann, Weston Thatcher Borden. |
9:30 | 312 |
Exploring potential energy landscapes of mechanosensitive materials Sai Sriharsha M Konda, Dmitrii E Makarov. |
10:00 | Intermission | |
10:15 | 313 |
First principles prediction of an insensitive high energy density material Barak Hirshberg, Chagit Denekamp. |
10:45 | 314 |
Sandwich-like aggregates of highly-reduced corannulene: Theoretical study of their formation and electronic structure Andrey Rogachev, Marina Petrukhina. |
11:15 | 315 |
Predicting paramagnetic chemical shifts and state-energy separations in host-guest spin crossover complexes William C Isley III, Salvatore Zarra, Tanya Ronson, Rebecca Carlson, Jonathan R Nitschke, Laura Gagliardi, Christopher J Cramer. |
COMP, Emilio Esposito, Scott Wildman Wednesday, March 19, 2014
Quantum Chemistry - PM Session Quantum Dynamics and Monte Carlo Simulations to finish #ACSdallas with awesome Omni Dallas Hotel Room: Fair Park 2 Cosponsored by CINF, PHYS |
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---|---|---|
Eric Patterson, Organizers | ||
Jiaye Guo, Presiding | ||
1:00 pm - 4:45 pm | ||
1:00 | 339 |
Role of the second coordination sphere in selectivity of O2 reduction with Fe porphyrins: An ab-initio MD perspective Aaron W Pierpont, Derek Wasylenko, Simone Raugei, James M Mayer. |
1:30 | 340 |
Roaming trajectories in a reduced-dimensional model of ketene isomerization Inga S. Ulusoy, John F. Stanton, Rigoberto Hernandez. |
2:00 | 341 |
Multidimensional quantum dynamics of an amide I vibrational excitation in a model peptide chain Holly Freedman, Gabriel Hanna. |
2:30 | Intermission | |
2:45 | 342 |
Accelerated ab initio sampling and molecular dynamics Ryan P. Steele |
3:15 | 343 |
Accurate zero-point energies for Ar monolayers adsorbed on MgO(100) Robert Hinde |
3:45 | 344 |
Quantum Monte Carlo study of hcp solid 4He: Searching for anisotropy in the Debye-Waller factor Ashleigh Barnes, Robert Hinde. |
4:15 | 345 |
Density functional calculations of an inhomogenous 4He system Matthew Dutra, Robert Hinde. |
COMP, Emilio Esposito, Scott Wildman Sunday, March 16, 2014
Tracing Pathways in Biomolecular Simulation - AM Session Omni Dallas Hotel Room: Trinity 7 Cosponsored by BIOL, CINF, MEDI, PHYS |
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---|---|---|
Chung Wong, Ronald Levy, Organizers | ||
Emilio Gallicchio, Presiding | ||
8:30 am - 11:45 am | ||
8:30 | 1 |
Folding@home: Simulating pathways in atomic detail on the seconds timescale, with applications to kinase conformational change and protein folding Vijay Pande |
9:00 | 2 |
From protein folding to biomolecular machines of life Jose N Onuchic, Biman Jana. |
9:30 | 3 |
Equilibrium thermodynamics and folding kinetics of a short, fast-folding, beta-hairpin Camilo A Jimenez-Cruz, Angel E Garcia. |
10:00 | Intermission | |
10:15 | 4 |
How long does it take to equilibrate the unfolded state of a protein? Ronald M Levy, Nan-jie Deng, Wei Dai. |
10:45 | 5 |
Molecular and coarse-grained views of protein dynamics in the unfolded state Dmitrii E Makarov |
11:15 | 6 |
Simulating millisecond dynamics of RNA polymerase II translocation at atomic resolution using Markov State models Xuhui Huang |
COMP, Emilio Esposito, Scott Wildman Sunday, March 16, 2014
Tracing Pathways in Biomolecular Simulation - PM Session Omni Dallas Hotel Room: Trinity 7 Cosponsored by BIOL, CINF, MEDI, PHYS |
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---|---|---|
Chung Wong, Ronald Levy, Organizers | ||
Chung Wong, Presiding | ||
1:30 pm - 4:45 pm | ||
1:30 | 25 |
Long molecular dynamics simulations of proteins: Progress, promise, and problems David E. Shaw |
2:00 | 26 |
Modeling the function and directionality of molecular motors and other challenging biological systems Arieh Warshel |
2:30 | 27 |
Enhanced sampling by accelerated molecular dynamics J. Andrew McCammon |
3:00 | Intermission | |
3:15 | 28 |
Application of the string method to map conformational transitions in large biomolecular systems Benoit Roux, Mikolai Fajer, Avisek Das, Yilin Meng. |
3:45 | 29 |
Phosphate release coupled to rotary motion of F1-ATPase Kei-ichi Okazaki, Gerhard Hummer. |
4:15 | 30 |
Atomistic and coarse-grained simulations of the self-assembly of the tau peptide Joan-Emma Shea |
COMP, Emilio Esposito, Scott Wildman Monday, March 17, 2014
Tracing Pathways in Biomolecular Simulation - AM Session Omni Dallas Hotel Room: Trinity 7 Cosponsored by BIOL, CINF, MEDI, PHYS |
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---|---|---|
Chung Wong, Ronald Levy, Organizers | ||
Chung Wong, Presiding | ||
8:30 am - 11:45 am | ||
8:30 | 52 |
Weighted ensemble simulation methodology: Progress and challenges Daniel M Zuckerman |
9:00 | 53 |
Atomistic simulation of protein-peptide binding with rigorous kinetics Lillian Chong |
9:30 | 54 |
Learning about transitions: Adaptive controls for the molecular dynamics database Thomas B Woolf, Yanif Ahmad, Sarana nutanong, I-Jeng Wang. |
10:00 | Intermission | |
10:15 | 55 |
Determining reaction paths from milestoning calculations Ron Elber |
10:45 | 56 |
Orthogonal space sampling methods to enable quantitative free energy simulations Wei Yang |
11:15 | 57 |
Conformational and alchemical pathways in extended ensemble binding free energy calculations Emilio Gallicchio, Peng He, Lauren Wickstrom, Nanjie Deng, Ronald M Levy. |
COMP, Emilio Esposito, Scott Wildman Monday, March 17, 2014
Tracing Pathways in Biomolecular Simulation - PM Session Omni Dallas Hotel Room: Trinity 7 Cosponsored by BIOL, CINF, MEDI, PHYS |
||
---|---|---|
Chung Wong, Ronald Levy, Organizers | ||
Lillian Chong, Presiding | ||
1:30 pm - 4:45 pm | ||
1:30 | 75 |
Understanding the role of acid in cellular processes with molecular simulations Charles L. Brooks III |
2:00 | 76 |
Calculation of ion permeation through biological ion channels via course-grained models employing atomic level input Rob D. Coalson |
2:30 | 77 |
Markov State Models of ATP movement across the mitochondrial membrane Michael Grabe |
3:00 | Intermission | |
3:15 | 78 |
Induced fit effects and water structure in modeling ligand binding to proteins: Conformational sampling, free energy perturbation molecular dynamics simulations, and kinetics of binding Richard A Friesner |
3:45 | 79 |
Analysis of energy landscapes governing protein-protein association Sandor Vajda, Dima Kozakov, Dmitri Beglov, Ioannis Ch Paschalidis, Pirooz Vakili. |
4:15 | 80 |
Protein-protein interactions in the activity of inhibitor of κB kinase-β Michael R Jones, Angela K Wilson. |
COMP, Emilio Esposito, Scott Wildman Tuesday, March 18, 2014
Tracing Pathways in Biomolecular Simulation - AM Session Omni Dallas Hotel Room: Trinity 7 Cosponsored by BIOL, CINF, MEDI, PHYS |
||
---|---|---|
Chung Wong, Ronald Levy, Organizers | ||
Chung Wong, Presiding | ||
8:30 am - 11:45 am | ||
8:30 | 102 |
Molecular simulations of MAb-MAb association Mauro Lapelosa, Tom Patapoff, Dan Zarraga. |
9:00 | 103 |
Electrostatic channeling of dihydrofolate in the dihydrofolate reductase/thymidylate synthase complex Peter M Kekenes-Huskey, Changsun Eun, Vince T Metzger, James A McCammon. |
9:30 | 104 |
High-level QM/MM free energy calculations at affordable computational cost Gerhard Koenig, Phillip Hudson, Stefan Boresch, Henry L Woodcock. |
10:00 | Intermission | |
10:15 | 105 |
Molecular dynamics simulations of the activated cannabinoid CB2 receptor in complex with the inhibitory Gαi1β1γ2 protein Jagjeet Singh, Diane Lynch, Alan Grossfield, Nicholas Leioatts, Michael Pitman, Patricia Reggio. |
10:45 | 106 |
Binding mode analysis of Sterol 24-C methyltransferase by docking and molecular dynamics simulation Asma Abro, Syed Sikander Azam. |
11:15 am | 107 | WITHDRAWN |
PRES, Thomas Barton Monday, March 17, 2014
Benefits of Chemistry in our Lives - AM Session Sheraton Dallas Room: Austin Blrm 2 Cosponsored by AGFD, AGRO, CHAS, CINF, CPRC, ENFL, ENVR, HIST, I&EC, MEDI, PMSE, POLY |
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---|---|---|
Donna Nelson, Attila Pavlath, Organizers | ||
Attila Pavlath, Donna Nelson, Presiding | ||
8:00 am - 10:20 am | ||
8:00 | 7 |
Why is it important to maintain the public image of chemistry? Thomas Barton |
8:10 | 8 |
Contributions of chemistry to energy and transportation William F. Carroll |
8:35 | 9 |
Conversations on chemistry and the environment: Engaging chemists and the public Bassam Z Shakhashiri |
9:00 | 10 |
Communication and entertainment without chemistry Attila Pavlath |
9:25 | 11 |
Bio-responsive molecules: Formidable weapons in medicine's arsenal Ned Heindel |
9:50 | 12 |
How chemistry has improved our food supply Elizabeth Ann Nalley |
10:15 | Concluding Remarks |
E. Bolstad, Program Chair
[Created Fri Feb 14 2014, Subject to Change]
Sunday, March 16, 2014
Sunday, March 16, 2014
Sunday, March 16, 2014
Sunday, March 16, 2014
Sunday, March 16, 2014
Sunday, March 16, 2014
Monday, March 17, 2014
Monday, March 17, 2014
Monday, March 17, 2014
Tuesday, March 18, 2014
Tuesday, March 18, 2014
Wednesday, March 19, 2014
Wednesday, March 19, 2014
Meeting | Date | Year | City | Theme |
---|---|---|---|---|
247th |
Mar. 16–20 |
2014 |
Dallas, TX |
Chemistry and Materials for Energy |
248th |
Aug. 10–14 |
2014 |
San Francisco, CA |
Chemistry and Global Stewardship |
249th |
Mar. 22–26 |
2015 |
Denver, CO |
Chemistry of Natural Resources |
250th |
Aug. 16–20 |
2015 |
Boston, MA |
Innovation from Discovery to Application |
251st |
Mar. 13–17 |
2016 |
San Diego, CA |
TBD |
252nd |
Aug. 21–25 |
2016 |
Philadelphia, PA |
TBD |
253rd |
Apr. 2–6 |
2017 |
San Francisco, CA |
TBD |
254th |
Aug. 20–24 |
2017 |
Washington, DC |
TBD |
255th |
Mar. 18–22 |
2018 |
New Orleans, LA |
TBD |
256th |
Aug. 19–23 |
2018 |
Boston, MA |
TBD |
257th |
Mar. 31–Apr. 4 |
2019 |
Orlando, FL |
TBD |
258th |
Aug. 25–29 |
2019 |
San Diego, CA |
TBD |