Molecular Modelling for Beginners [Hardcover]

Alan Hinchliffe (Author)

Book Description

Publication Date: December 2, 2008 | ISBN-10: 0470513136 | ISBN-13: 978-0470513132 | Edition: 2

• A concise, basic introduction to modelling and computational chemistry which focuses on the essentials, including MM, MC, and MD, along with a chapter devoted to QSAR and Discovery Chemistry.
• Includes supporting website featuring background information, full colour illustrations, questions and answers tied into the text,Visual Basic packages and many realistic examples with solutions
• Takes a hands-on approach, using state of the art software packages G03/W and/or Hyperchem, Gaussian .gjf files and sample outputs.
• Revised with changes in emphasis and presentation to appeal to the modern student.

Editorial Reviews

Review

"This book has been written as an introduction to molecular modeling and is particularly useful to students new to the field. It is particularly good as a reference material as it explains many commonly used terms and equations in a clear and concise manner." (Chromatographia, January 2010)

“A useful and comprehensive introduction to the field of molecular modeling for those who wish to understand the theory behind many of the methods in use today“(Reviews, May 2009)

From the Back Cover

Molecular Modelling for beginners, Second Edition is a concise, basic introduction to modelling and computational chemistry including relevant introductory material to ensure greater accessibility to the subject.

• Partially updated from the first edition, chapter dealing with Monte Carlo and molecular dynamics, the Gn models, transition states and solvent models have been completely rewritten. A new chapter entitled 'Sharing out the energy' has been added to give a deeper understanding of the many statistical concepts discussed. All the illustrative examples contained in the text have been reworked using state of the art software. The associated 3website contains a number of relevant problem sets, together with suggested solutions.
• The Appendix ('A Mathematical aide-memoire') gives relevant mathematical detail and can be used stand-alone.

Carefully structured and including many real chemical examples:

• The text begins by introducing the relevant fundamental theories of classical mechanics and classical electrostatics.
• These basic theories are then applied to modelling, concentrating on developing models from classical mechanics an focusing in particular on molecular mechanics.
• Attention then turns to statistical concepts, with a discussion of the basic methods of statistical thermodynamics.
• Monte Carlo and molecular dynamics are then treated in some depth.
• We then turn to quantum models, from simple quantum gases through fashionable density functional theory.
• With an entire chapter devoted to QSAR and discovery chemistry, the text successfully combines the essential theory with relevant applications and examples designed to encourage student understanding.
• The text ends with a discussion of transition states and hybrid models.

This text will appeal to student taking undergraduate courses in chemistry, pharmacy, biochemistry, chemical engineering and materials science. It may also prove useful to students and researcher sin departments of biology, physics and maths who are required to study molecular modelling as part of their course and professionals who need a basic introduction to this increasingly important subject.

Product Details

• Hardcover: 428 pages
• Publisher: Wiley; 2 edition (December 2, 2008)
• Language: English
• ISBN-10: 0470513136
• ISBN-13: 978-0470513132
• Product Dimensions: 6.9 x 1.2 x 9.9 inches
• Shipping Weight: 1.8 pounds (View shipping rates and policies)
• Average Customer Review: 5.0 out of 5 stars  See all reviews (2 customer reviews)
• Amazon Best Sellers Rank: #3,465,634 in Books (See Top 100 in Books)
  • #90 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

18 of 18 people found the following review helpful:

5.0 out of 5 stars Fantastic Overview of a Very Complex Subject, April 29, 2006

By 

A Student (USA) - See all my reviews

This review is from: Molecular Modelling for Beginners (Paperback)

I found this book to be really informative. I was looking for something to help decipher the scientific literature around molecular dynamics and protein folding and this book fit the bill perfectly.

The only other comment I have is that the 'for beginners' part of the title may be a little misleading. Someone approaching this book should have a backround in organic chemistry, physics, and some solid math (linear algebra and multivariate calculus) to really enjoy it.

3 of 3 people found the following review helpful:

5.0 out of 5 stars A very nice and concise Introduction, February 11, 2009

By 

gani999 (Grenoble, France) - See all my reviews

This review is from: Molecular Modelling for Beginners (Paperback)

This is an excellent book. It offers a concise yet comprehensive view molecular modelling, and explains all the theory in a very lucid way. I will gladly recommend this book to anyone. However, as another reviewer pointed out, the math is fairly advanced. Mathematically challenged biologists or chemists will find this book very difficult, if not outright impossible despite the mathematical ad-memoire included as an appendix.