Molecular Orbital Calculations for Biological Systems
Series: Topics in Physical Chemistry;
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15 522 Ft
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Product details:
- Publisher OUP USA
- Date of Publication 26 November 1998
- ISBN 9780195098730
- Binding Hardback
- No. of pages256 pages
- Size 236x160x20 mm
- Weight 590 g
- Language English
- Illustrations 2 halftones, 48 line figures 0
Categories
Short description:
The target audience for this book is the large number of researchers in organic chemistry, biochemistry, and molecular biology who want 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 much laboratory time. This book teaches the use of quantum chemical computer programs without going into complex mathematical details. The focus is on what kinds of biological problems can be solved by quantum chemical calculations and how to select the most appropriate methods.
MoreLong description:
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 methods.
MoreTable of Contents:
Introduction
Ab Initio Calculations
An Introduction to the Theoretical Basis of Semi-Empirical Quantum Mechanical Methods for Biological Chemists
The Molecular Electrostatic Potential: A Tool for Understanding and Predicting Molecular Interactions
Applications of Density Functional Theory to Biological Systems
Om Comparing Experimental and Calculated Structural Parameters
An Initio Studies of Anti-Cancer Drugs
Ab Initio Calculations of Amino Acids and Peptides
