Book Reviews

Molecular Modeling

Blandon, Peter, Gorton, John, and Hammond, Robert B.  Molecular Modeling: Computational Chemistry Demystified; RSC Publishing: Cambridge, UK.  ₤69.99 (softcover)  310 pp.  ISBN:  978-1-84973-352-6.

I have been intrigued by molecular models ever since I first saw them demonstrated in undergraduate chemistry classes.  The fascination continued in graduate school, and, although carefully-guarded model sets were available in some research groups, my concentration on heterocyclic and aromatic chemistry made the expensive Dreiding models less attractive to a “starving student.”  I eventually acquired various modeling sets, through purchase or discards, but I left the lab before I could justify any work with the embryonic modeling programs (although several models still adorn my bookshelves).

When JCIM (and JCICS) still published book and program reviews, most of the reviews of modeling programs and books understandably went to practitioners in the field.  Although usually left out of this group of experts, I am a visual species of chemist, and I am still fascinated with molecular modeling and have felt left out for decades.  When RSC approached me about reviewing this book for CIB, I jumped at the chance.

This review will be “static,” focusing on the content and presentation of the book, since at this time I choose not to load all of the necessary programs onto my aging tower PC for a full scale demo.  Therefore, a “dynamic,” hands-on work-through will, for now, be left to the reader.

This book provides an excellent, well documented introduction to molecular models and modeling, including a terse and sometimes humorous history.  On the assumption that students at a “well endowed university” taking computational chemistry would find all of the necessary resources, the book is aimed at molecular modelers who, for whatever reason, work alone.  CDs of Interprobe (INTERCHEM, PRESTO, 3D databases, etc.) open source software are included, and links are provided for additional free resources.  Problems and questions appear at the end of three of the chapters.

The introduction outlines chemical structure and structure representation, including SMILES strings. Chapter 2 describes the necessary computer resources to use the programs, plus a synopsis of operating systems and other computational processes.  Chapter 3 begins a primer on bonding and other molecular phenomena and on data as a basis for modeling.  Chapter 4 enables the user to “get down and dirty” by using INTERCHEM for molecular modeling.  Modeling of proteins, nucleic acids, and the solid state, as well as the basics and applications of stereochemistry and conformation analysis, are discussed and demonstrated in Chapters 5-7.  3D structures and modeling in medicinal chemistry and for drug discovery are described in Chapters 8-10. 

Appendices cover additional data and program information.  The text is well illustrated with structure line drawings, screen shots, and ball and stick computer drawn models.  Two errors were noted.  In ref. 1 on p. vii, the lead author is P. Gund.  Ref. 19, noted in the list on p. 11, is not cited in the text (the publisher has been informed).

The book is recommended for use in collegiate and graduate student molecular modeling courses, as well as by post graduate professionals.

 

Robert E. Buntrock
Buntrock Associates
Orono, ME
buntrock16@myfairpoint.net

Writing Chemistry Patents & IP

Waller, Francis J.  Writing Chemistry Patents and Intellectual Property: A Practical Guide; John Wiley & Sons, Hoboken, NJ, $79.95 (hardcover)  256 pp.  ISBN: 978-0-470-49740-1.

Based on an ACS Short Course (Practical Approaches to Patents and Other Forms of Intellectual Property), this book is aimed at a fairly wide audience.  The author has extensive experience as a scientist and inventor (46 patents) with du Pont and Air Products and Chemicals.  The book’s audience includes those totally uniformed about intellectual property (IP), new employees in chemical or chem./tech organizations where patents are important (both academic and industrial), the interested general public, and those writing their own patent applications (with the collaboration of a patent attorney, of course).  The book could possibly be used as a text for scientists or engineers.

Chapters describe the history of patenting; relevant vocabulary, terminology, and definitions; the differences between trade secrets and patents; provisional and non-provisional US patents; reasons patent applications are rejected; reasons for invalidation of patents; techniques of writing patent applications based on analysis of eight US patents; format of claims; the need for confidentiality agreements; practical information on copyrights and trademarks; global patent filing strategy; information on patenting for academic scientists, including whether to publish or patent; IP resources (primarily books); and future developments.  Several chapters pose questions, and responses are provided.

Overall, this is an excellent book, recommended for several audiences including undergraduate and graduate students, as well as “rookie” industrial chemists.  However, the importance of prior art searching is only briefly mentioned, and the recommended information resources listed are mostly books.  There is scattered and brief mention of Google searching but no mention of Google Patents.  For more information on searching the reader is referred to two other books.

 

Robert E. Buntrock
Buntrock Associates
Orono, ME

buntrock16@myfairpoint.net