Technical Program Listing

ACS Chemical Information Division (CINF)
247th ACS National Meeting, Spring 2014
Dallas, TX (March 16-20, 2014)

CINF Symposia

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.
Abstract

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.
Abstract
 - No slides available

9:35 3 Open ontologies and chemical characterization

Colin Batchelor1, Leah R McEwen2, lrm1@cornell.edu.
Abstract -
Slides (pdf)

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.
Abstract
- Slides (pdf)

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.
Abstract

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.
Abstract

11:30 7 Machine-processable representation and applications of the Globally Harmonized System

Mark I Borkum, m.i.borkum@soton.ac.uk,
Abstract
- Slides (pdf)

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,
Abstract
- Slides (pdf)

9:05 9 Chemistry databases and alerting services for finding the best energy research content

Serin Dabb1, dabbs@rsc.org, Richard Kidd2.
Abstract 
- Slides (pdf)

9:35 10 Sustainable chemistry in the CAS databases

Cristian Dumitrescu1, cdumistrescu@cas.org, Roger Schenck2.
Abstract 
- Slides (pdf)

10:05   Intermission
10:20 11 Fading shades of gray? ACS Meeting preprints past, present, and future

David Flaxbart, flaxbart@austin.utexas.edu,
Abstract
- Slides (pdf)

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.
Abstract -
Slides

11:20 13 X marks the spot: Using xSearch for discovering energy information

Grace Baysinger, graceb@stanford.edu,
Abstract
 - Slides (pdf)

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.
Abstract
- Slides (Slideshare)

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.
Abstract
- Slides (Slideshare)

2:25 16 PubChem: Data access, navigation, and integration by means of classifiers and ontologies

Evan Bolton, bolton@ncbi.nlm.nih.gov,
Abstract

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.
Abstract
 - Slides (pdf)

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.
Abstract
 - Slides (pdf) - Poster (pdf)

3:55 19 Experiment markup langauge: A combined markup language and ontology to represent science

Stuart Chalk, schalk@unf.edu,
Abstract
- Slides (Slideshare)

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.
Abstract
 - No slides available

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,
Abstract

1:30 22 Integrative analysis of multidimensional cancer genomics data

Shihua Zhang, Wenyuan Li, Chun-Chi Liu, X. Jasmine Zhou, xjzhouo@usc.edu.
Abstract

2:00 23 New application to estimate the diversity of molecular databases

Iwona Weidlich1, iweidlic@coddes.com, Igor Filippov2.
Abstract
- Slides (pdf)

2:30 24 Computational analysis of pleckstrin homology (PH) domains for cancer drug development

Shuxing Zhang, shuxing@gmail.com,
Abstract

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.
Abstract
- Slides (pdf)

3:45 26 Sharing methods to build predictive machine learning models for neglected and rare disease drug discovery

Paul J Kowalczyk, pauljkowalczyk@gmail.com,
Abstract

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.
Abstract
- Slides (Slideshare)

4:45 28 How can PubChem be leveraged for neglected and rare disease drug discovery?

Evan Bolton, bolton@ncbi.nlm.nih.gov,
Abstract

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.
Abstract

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.
Abstract

31 PoseView: Visualization of protein-ligand interactions in 2D

Katrin Stierand, stierand@zbh.uni-hamburg.de, Matthias Rarey.
Abstract

32 Metal template approach towards efficiency enhancement in hydrogen-bond promoted enantioselective organocatalysis

Tathagata Mukherjee, tathagata.mukherjee@chem.tamu.edu, John A. Gladysz.
Abstract

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,
Abstract
- Slides (pdf)

8:55 34 Distributing, managing, and updating cheminformatics experiments

Paul J Kowalczyk, pauljkowalczyk@gmail.com,
Abstract

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.
Abstract
 - No slides available

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.
Abstract

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.
Abstract
- Slides (Slideshare)

10:30 38 Eureka research workbench: An open source eScience laboratory notebook

Stuart Chalk, schalk@unf.edu,
Abstract
- Slides (Slideshare)

10:50 39 PubChem: A platform to archive and share scientific information

Evan Bolton, bolton@ncbi.nlm.nih.gov,
Abstract

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.
Abstract

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,
Abstract
- Slides (pdf)

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.
Abstract
 - Slides (pdf) - Poster (pdf)

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.
Abstract
 - No slides available

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.
Abstract
 - Slides (pdf)

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.
Abstract
- Slides (html)

3:30 46 Data exchange between electronic lab notebooks and data repositories

Rory Macneil, rmacneil@researchspace.com,
Abstract
- Slides (pdf)

3:50 47 Standardized representations of ELN reactions for categorization and duplicate/variation identification

Roger A Sayle, roger@nextmovesoftware.com, Daniel M Lowe.
Abstract
- Slides (pdf)

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.
Abstract
- Slides (pdf)

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.
Abstract
 - No slides available

8 Trends in bio-based chemicals: Business intelligence from published literature

Steve M Watson, s.watson@elsevier.com,
Abstract

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.
Abstract
 - Poster (pdf)

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.
Abstract

21 New chemistry and powerful interactive technologies to discover PPI antagonists

Carlos J. Camacho, ccamacho@pitt.edu,
Abstract

24 Computational analysis of pleckstrin homology (PH) domains for cancer drug development

Shuxing Zhang, shuxing@gmail.com,
Abstract

26 Sharing methods to build predictive machine learning models for neglected and rare disease drug discovery

Paul J Kowalczyk, pauljkowalczyk@gmail.com,
Abstract

29 Efficacy of chemical hyperstructures in similarity searching and virtual screening

Edmund Duesbury, lip12ed@sheffield.ac.uk, John Holliday, Peter Willett.
Abstract

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.
Abstract

32 Metal template approach towards efficiency enhancement in hydrogen-bond promoted enantioselective organocatalysis

Tathagata Mukherjee, tathagata.mukherjee@chem.tamu.edu, John A. Gladysz.
Abstract

33 Profiling common types of research data produced by chemists at the University of Michigan

Ye Li, liye@umich.edu,
Abstract

34 Distributing, managing, and updating cheminformatics experiments

Paul J Kowalczyk, pauljkowalczyk@gmail.com,
Abstract

35 Dark reaction project: Archiving and deriving value from unreported "failed" hydrothermal synthesis reactions

Joshua Schrier1, jschrier@haverford.edu, Sorelle Friedler2, Alexander Norquist1.
Abstract

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.
Abstract

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.
Abstract

42 Generating metadata for an experiment: Using a tablet ELN

Cerys Willoughby, cerys.willoughby@me.com, Jeremy G Frey, Simon J Coles, Susanne Coles.
Abstract
 - Poster (pdf)

46 Data exchange between electronic lab notebooks and data repositories

Rory Macneil, rmacneil@researchspace.com,
Abstract

49 Stepping through virtual communication into Virtmon

Gwendolyn Tennell1,2, gtennell3669@skymail.susla.edu, Feng Li2.
Abstract
 - Poster (pdf)

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.
Abstract

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.
Abstract

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.
Abstract
- Slides (pdf)

8:30 51 Image manipulation in scholarly publishing: Setting standards and promoting best practice

Christina Bennett, cbennett@the-aps.org,
Abstract
 - No slides available

8:55 52 Tools for identifying potential misconduct: The CrossCheck service from CrossRef

Rachael Lammey, rlammey@crossref.org,
Abstract
- Slides (pdf)

9:20 53 Mapping the terrain of publication ethics

Charon A Pierson, cpierson@aanp.org,
Abstract
 - Slides (pdf)

9:45   Intermission
9:55 54 Publication ethics in ACS journals: Education and verification

Anne Coghill, a_coghill@acs.org,
Abstract

10:20 55 Ethics in scientific publication: Observations of an editor and recommended best practices for authors

Kirk S Schanze, kschanze@chem.ufl.edu,
Abstract

10:45 56 Dealing with scientific misconduct: Part of an editor's day-to-day work

Haymo Ross, hross@wiley.com,
Abstract
 - No slides available

11:10 57 Role of the journal editor in maintaining ethical standards in the changing publishing environment

Jamie Humphrey, ruthvens@rsc.org, Sarah Ruthven.
Abstract

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,
Abstract
 - Slides (pdf)

2:15 59 Cloud-hosted APIs for cheminformatics designed for real time user interfaces

Alex M Clark, aclark@molmatinf.com,
Abstract
- Slides (pdf)

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.
Abstract
- Slides (Slideshare)

4:00 62 PubChem in the cloud

Paul Thiessen, Bo Yu, Gang Fu, Evan Bolton, bolton@ncbi.nlm.nih.gov.
Abstract

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.
Abstract

5:00 64 Moving main stream chemical research to the cloud

Philip J. Skinner, Philip.skinner@perkinelmer.com, Joshua Bishop, Phil McHale, Rudy Potenzone.
Abstract

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,
Abstract

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.
Abstract

9:15 67 From searching to finding: New developments for managing large data sets

Juergen Swienty-Busch1, j.swienty-busch@elsevier.com, David Evans2.
Abstract

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.
Abstract

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.
Abstract
 - Slides (pdf)

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.
Abstract
- Slides (pdf)

11:30 71 New structure search capabilities for accessing CAS content

Kurt Zielenbach1, kzielenbach@cas.org, Bryan Harkleroad2.
Abstract

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.
Abstract
- Slides (Slideshare)

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.
Abstract
- Slides (Slideshare)

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.
Abstract
- Slides (pdf)

3:00 75 QM/MM docking for GPCR targets

Art E Cho, artcho@korea.ac.kr, Minsup Kim.
Abstract
- Slides (pdf)

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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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.
  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.
  165 Biomolecular modeling of synthetic Aβ protofilaments
Brendy Aoki, Patricia Soto.
  166 Computational exploration of the reactivity of isopenicillin N synthase
Victor Guang Ming Lee, Hrant P Hratchian.
  167 Molecular simulations of protein-protein and protein-lipid interactions during virus entry
D. Ploeger, Y Jewel, J Liu.
  168 MP2 and DFT study of the selectivity of NADP binding sites for novel ligands
Rachels Sanders, Mauricio Cafiero.
  169 MP2 and DFT analysis of the ligand selectivity of a sulfotransferase enzyme part 1: SULT 1A3
Diana Bigler, Larryn Peterson, Mauricio Cafiero.
  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.
  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.
  172 Monte Carlo molecular simulation of surface binding density effects on DNA hybridization of two undecamer sequences
Matthijs van den Berg, John M Stubbs.
  173 H2 activation by PdO: The oxo ligand utility
Austin T Green
  174 Optimization strategy for anthrax toxin lethal factor (LF) inhibitors based on 3D-QSAR and pharmacophore models
Ting-Lan Chiu, Elizabeth A. Amin.
  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.
  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.
  177 Density functional theoretical study on the interchain packing in thiophene-benzothiadiazole based polymers
Sungu Hwang, Wonho Lee, Han Young Woo.
  178 Relative stability and diatropic character of carbaporphyrinoid systems
Deyaa I. AbuSalim, Timothy D. Lash.
  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.
  180 Revisit of the reaction mechanism to form levoglucosan
Johnathan Henry, Brendan Leja, Dan Wang, Anthony Seitz, Jie Song.
  181 Trends in ROS-induced peptide backbone bond cleavage
Hannah M Stringfellow, Michael R Jones, Mandy C Green, Angela K Wilson, Joseph S Francisco.
  182 Reactivity of aldehyde with water at the interface and in bulk
Osamu Setokuchi
  183 Time-dependent density functional theory calculations of a solute with large amounts of explicit water
Enrique Alameda Jr, Christine M Isborn.
  184 Bioinformatics approach for the prediction of nitric oxide activation
John C Pearson
  185 Ab initio study of Mn and Co complexes for water splitting
Amendra Fernando Hewa Dewage, Christine M Aikens.
  186 Computational study of the energetics governing the regiochemistry of a 1,3-dipolar cycloaddition reaction
Phillip L. Esempio, Hernando A. Trujillo.
  187 WITHDRAWN
  188 Decomposition reactions of gold-phosphine complexes
KL Dimuthu M Weerawardene, Christine M Aikens.
  189 TDDFT magnetic circular dichroism spectra of Au9L83+ (L = PH3, PPh3) gold clusters
Natalia Karimova, Christine M Aikens.
  190 Theoretical study of direct amination of benzene on a Ni(111) surface
Zainab H Alsunaidi, Thomas R Cundari, Angela K Wilson.
  191 Rational design of metal organic frameworks for CO2 capture via computation
Michela L Brumfield, Angela K Wilson, Michael Drummond.
  192 Recovering nondynamic electron correlation energy for DFT
Chris C Jeffrey, Wanyi Jiang, Angela K Wilson.
  193 Vibrational scale factors for DFT using the polarization consistent basis sets
Matthew J Carlson, Marie L Laury, Angela K Wilson.
  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.
  195 New workflows from the Schrödinger materials science suite and their applications in quantum and classical simulation
Thomas F. Hughes
  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.
  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.
  198 Strategies for lead inhibitor optimization: Application to HIVgp41
Brian C Fochtman, Robert C Rizzo.
  199 Trimethylamine adsorption on TiO2 anatase surfaces: New insights from a first-principles study
Leonardo Triggiani, Ana B Muñoz-García, Angela Agostiano, Michele Pavone.
  200 Pharmacophore-based scoring for DOCK: Application to HIVgp41
Lingling Jiang, Robert C. Rizzo.
  201 Computational approaches for targeting botulinum neurotoxins
Yuchen Zhou, Yu-Han Gary Teng, Brian E. McGillick, Subramanyam Swaminathan, Iwao Ojima, Robert C. Rizzo.
  202 Structure-based drug design employing solvated molecular footprints
Jiaye Guo, Robert C. Rizzo.
  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.
  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.
  205 Theoretical investigations of the mechanism for ethylene addition to metal tristhiolate complexes and catalysts design
Haixia Li, Michael B Hall.
  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.
  207 Computational tool for predicting structures of cyclic peptides
Hongtao Yu, Yu-Shan Lin.
  208 Multiple-timestep ab initio molecular dynamics
Ryan P. Steele
  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.
  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.
  212 Conventional strain energies of bicycloalkanes and their methyl derivatives
Kaitlyn V. Kiss, Elizabeth M. Burns, David H. Magers.
  213 Noncovalent interactions in networks of trimethylamine-N-oxide, urea, and water
Leeann Smith, David H. Magers.
  214 Conventional strain energies of the diazetidines and the diphosphetanes
Shelley A. Smith, Ashley R. McDonald, Patricia H. Stewart, Glake Hill, David H. Magers.
  215 Relative stabilities of derivatives of 6-methylpentacene and 6-methylene-6,13-dihydropentacene
David H. Magers, Bei Cao.
  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.
  217 Molecular dynamics study on amphipathic drug interactions with the lipid bilayer
Stella D Koiki, Thuy Hien Nguyen, Zhiwei Liu, Preston B Moore.
  218 Rational design of platinum complexes with enhanced nonlinear optical properties
Dillon C. Yost, Svetlana Kilina, Kenneth Martin, Wenfang Sun.
  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.
  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.
  221 Structural basis for Na+-sensitivity in dopamine D3 and D2 receptors
Mayako Michino, Lei Shi.
  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.
  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.
  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.
  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.
  227 Unified framework for computer-aided biologics design
Alain Ajamian
  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.
  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.
  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.
  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.
  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.
  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.
  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.
  284 Evolution of metalloenzymes through multi-scale dynamics modeling
Anastassia N. Alexandrova, Crystal E. Valdez, Manuel Sparta.
  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.
  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.
  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.
  293 Computer-aided study of hidden potential in Traditional Indian Medicine Ayurveda
Vladimir Poroikov, Dmitry Filimonov, Alexey Lagunin, Dmitry Druzhilovskiy, Dinesh Gawande, Rajesh Goel.
  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
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
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
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
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
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
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
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
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
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
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
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
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