Molecular modelling : principles and applications (Book, 2001) []
skip to content
Molecular modelling : principles and applications

Molecular modelling : principles and applications

Author: Andrew R Leach
Publisher: Harlow, England ; New York : Prentice Hall, 2001.
Edition/Format:   Print book : English : 2nd edView all editions and formats
This book provides a detailed description of the techniques employed in molecular modeling and computational chemistry. The first part of the book covers the two major methods used to describe the interactions within a system (quantum mechanics and molecular mechanics). The second part then deals with techniques that use such energy models, including energy minimization, molecular dynamics, Monte Carlo simulations  Read more...

(not yet rated) 0 with reviews - Be the first.

More like this

Find a copy in the library

&AllPage.SpinnerRetrieving; Finding libraries that hold this item...


Document Type: Book
All Authors / Contributors: Andrew R Leach
ISBN: 0582382106 9780582382107
OCLC Number: 45008511
Description: xxiv, 744 pages, 16 unnumbered pages of plates : illustrations (some color) ; 24 cm
Contents: Useful concepts in molecular modelling --
An introduction to computational quantum mechanics --
Advanced ab initio methods, density functional theory and solid-state quantum mechanics --
Empirical force field models : molecular mechanics --
Energy minimisation and related methods for exploring the energy surface --
Computer simulation methods --
Molecular dynamics simulation methods --
Monte Carlo simulation methods --
Conformational analysis --
Protein structure prediction, sequence analysis and protein folding --
Four challenges in molecular modelling : free energies, solvation, reactions and solid-state defects --
The use of molecular modelling and chemoinformatics to discover and design new molecules.
Responsibility: Andrew R. Leach.


Introducing the background theory and techniques of molecular modelling, this text also illustrates applications in studying physical, chemical and biological phenomena. It includes simple numerical  Read more...


User-contributed reviews
Retrieving GoodReads reviews...
Retrieving DOGObooks reviews...


All user tags (2)

View most popular tags as: tag list | tag cloud

Confirm this request

You may have already requested this item. Please select Ok if you would like to proceed with this request anyway.

Close Window

Please sign in to WorldCat 

Don't have an account? You can easily create a free account.