Molecular Modelling

Series
Prentice Hall
Author
Andrew Leach  
Publisher
Pearson
Cover
Softcover
Edition
2
Language
English
Total pages
744
Pub.-date
January 2001
ISBN13
9780582382107
ISBN
0582382106
Related Titles



Description

This important new edition is for graduate students studying Molecular Modelling, Computational Chemistry within Chemistry,  Medicinal Chemistry and Biochemistry.   Postgraduates and researchers in academia and in the chemical and pharmaceutical industries. This new edition introduces background theory and techniques of molecular modelling, also illustrates applications in studying physical, chemical and biological phenomena.  It includes simple numerical examples and numerous explanatory figures and a colour plate section. 

Features

  • New chapter on protein structure including more bioinformatics.
  • Extended chapter on drug design including more on chemoinformatics.
  • Expanded coverage of materials chemistry giving more examples.
  • Updated chapter on DFT.
  • Problems and answers specifically for graduate teaching

Table of Contents

Preface.
Symbols and physical constants.
1. Useful Concepts in Molecular Modelling.
2. An Introduction to Computational Quantum Mechanics.
3. Advanced AB Initio Methods, Density Functional Theory and Solid-State Quantum Mechanics.
4. Force Field Models:  Molecular Mechanics.
5. Energy Minimisation and Related Methods for Exploring the Energy Surface.
6. Computer Simulation Methods.
7. Molecular Dynamics Simulation Methods.
8. Monte Carlo Simulation Methods.
9. Conformational Analysis.
10. Protein Structure Prediction, Sequence Analysis and Protein Folding.
11. Four Challenges in Molecular Modelling:  Free Energies, Solvation, Reactions and Solid-State Defects.
12. The Use of Molecular Modelling and Chemoinformatics to Discover and Design New Molecules.


Instructor Resources