Molecular Orbital Calculations for Biological Systems

Molecular Orbital Calculations for Biological Systems

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This is a hands-on guide for the growing number of researchers in organic chemistry, biochemistry, and molecular biology who would like to augment their experiments with theoretical calculations. Given the current availability of sophisticated software, non-quantum chemistry practitioners can obtain accurate computational results and save significant amounts of laboratory time. This book teaches the use of quantum chemical computer programs while side-stepping the complex mathematical details. The book focuses on what kinds of biological problems can be solved by quantum mechanical calculations and how to select the appropriate more

Product details

  • Hardback | 248 pages
  • 161.5 x 236.2 x 23.4mm | 571.54g
  • Oxford University Press Inc
  • New York, United States
  • English
  • New
  • 2 halftones, 48 line figures
  • 0195098730
  • 9780195098730

Table of contents

Introduction ; 1. Ab Initio Calculations ; 2. An Introduction to the Theoretical Basis of Semi-Empirical Quantum Mechanical Methods for Biological Chemists ; 3. The Molecular Electrostatic Potential: A Tool for Understanding and Predicting Molecular Interactions ; 4. Applications of Density Functional Theory to Biological Systems ; 5. Om Comparing Experimental and Calculated Structural Parameters ; 6. An Initio Studies of Anti-Cancer Drugs ; 7. Ab Initio Calculations of Amino Acids and Peptidesshow more

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