Molecular orbital calculations for biological systems

✍ Scribed by Anne-Marie Sapse

Publisher: Oxford University Press, USA
Year: 1998
Tongue: English
Leaves: 248
Series: Topics in Physical Chemistry Series.
Edition: 1
Category: Library

No coin nor oath required. For personal study only.

✦ Synopsis

This book focuses on what kinds of biological problems can be solved by quantum mechanical calculations and how to select the appropriate methods.

✦ Table of Contents

Contents......Page 10
Contributors......Page 12
Introduction......Page 14
1 Ab Initio Calculations......Page 18
2 An Introduction to the Theoretical Basis of Semi-Empirical Quantum-Mechanical Methods for Biological Chemists......Page 26
3 The Molecular Electrostatic Potential: A Tool for Understanding and Predicting Molecular Interactions......Page 64
4 Applications of Density Functional Theory to Biological Systems......Page 100
5 On Comparing Experimental and Calculated Structural Parameters......Page 148
6 Ab Initio Studies of Anti-Cancer Drugs......Page 174
7 Ab Initio Calculations of Amino Acids and Peptides......Page 196
A......Page 240
C......Page 241
D......Page 242
F......Page 243
H......Page 244
M......Page 245
P......Page 246
T......Page 247
Z......Page 248

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