Molecular Mechanics Across Chemistry [Hardcover]

Anthony K. Rappe (Author), C. J. R. Casewit (Author)

Book Description

ISBN-10: 0935702776 | ISBN-13: 978-0935702774 | Publication Date: March 1997

The remarkable breadth of modern molecular mechanics is covered in this textbook, developed for an undergraduate or first-time course on molecular mechanics. With applications ranging from drug design to homogeneous transition metal catalysis, the book implements a case-study approach designed to give readers exposure to the relevance and utility of molecular mechanics, as well as the opportunity to study a particular problem and its solution in depth.

Editorial Reviews

Review

"This book is warmly recommended!" -- Journal of the American Chemical Society

Real-world examples make this book a uniquely useful introduction to the field of molecular modeling. -- Dr. Graham M. Smith, Merck Research Laboratories

a fine textbook -- Journal of Chemical Information and Computer Sciences

Product Details

• Hardcover: 444 pages
• Publisher: Univ Science Books (March 1997)
• Language: English
• ISBN-10: 0935702776
• ISBN-13: 978-0935702774
• Product Dimensions: 10.3 x 7.3 x 1.2 inches
• Shipping Weight: 2.2 pounds (View shipping rates and policies)
• Average Customer Review: 5.0 out of 5 stars  See all reviews (3 customer reviews)
• Amazon Best Sellers Rank: #1,545,434 in Books (See Top 100 in Books)
  • #42 in Books > Professional & Technical > Professional Science > Chemistry > Molecular Chemistry

More About the Author

Discover books, learn about writers, read author blogs, and more.

Customer Reviews

Most Helpful Customer Reviews

5 of 6 people found the following review helpful:

5.0 out of 5 stars This is a very good book, well written with good references, April 2, 1998

By 

Tom Pierce (Lawrenceville, NJ United States) - See all my reviews

This review is from: Molecular Mechanics Across Chemistry (Hardcover)

This is a very good overview of molecular mechanics usage in chemistry. It has a very complete coverage of the properties that are computable and and realistic examples of the computations and results. I highly recommend this book to people who wish to learn molecular mechanics uses in chemistry and to those who want to see property's compared at the molecular mechanics level of accuracy.

1 of 1 people found the following review helpful:

5.0 out of 5 stars A wonderful overview of a key computational and structural tool, July 19, 2011

By 

Ashutosh Jogalekar "Sciencecat" (Cambridge, MA USA) - See all my reviews
(VINE VOICE)    (REAL NAME)   

Amazon Verified Purchase

This review is from: Molecular Mechanics Across Chemistry (Hardcover)

This book fills a valuable niche in being a specialist yet comprehensive volume on molecular mechanics (MM) and its applications. MM is one of the most useful computational and structural tools for examining molecular structure, conformation, energetics and intermolecular interactions. Originally developed by computational chemists, MM is now general and useful enough to be accessible to all kinds of scientists. The authors of this book take a very comprehensive approach to the methodology and applications of MM and their style is simple enough to be appreciated by all kinds of chemists.

The structure and form of force fields and their applications are both emphasized equally. The earlier part of the book deals with topics such as force field construction and parametrization using detailed experimental and high level quantum chemical data. A variety of force fields and the equations and parameters constituting them are carefully described. The limitations and strengths of force fields are also discussed with ample examples based on simple organic molecules. This part is then followed by a description of molecular dynamics (MD) and conformational searching. Throughout these discussions the authors emphasize the basic physicochemical principles underlying the techniques.

The second part of the book takes us through an extensive landscape of MM applications. These include problems of peptide, carbohydrate, nucleic acid, polymer and inorganic structures. There is a great chapter detailing the application of MM and docking in drug design through specific case studies involving key therapeutic examples, such as HIV protease and somatostatin. In fact the inclusion of hundreds of case studies is the great strength of the book, since it is hard to appreciate the value of a method in the absence of success stories. Varied examples from organic, biological and inorganic chemistry drive home the utility of MM.

MM continues to be developed and used extensively in pure and applied science and especially in the pharmaceutical and biotech industries. My only lament is that this book was written in 1997 and has not been updated to reflect recent developments in molecular dynamics, docking algorithms and conformational searching. Nonetheless it contains a wealth of information on basic and applied studies of molecular mechanics and should occupy a unique place on the shelves of chemical and biological scientists.

1 of 1 people found the following review helpful:

5.0 out of 5 stars Great MM Text., May 29, 2002

By A Customer

This review is from: Molecular Mechanics Across Chemistry (Hardcover)

This text gives adequate explanation of the topics with detailed visual aids and applicable case studies performed by other authors. This is a great text for learning the basis and application of MM. I recommend having access to a program such as Gaussian or HyperChem in order to create your own examples.