Molecular orbital calculations for biological systems / edited by Anne-Marie Sapse.

Format:

Book

Contributor:

Sapse, Anne-Marie.

Series:

Topics in physical chemistry series.

Topics in physical chemistry

Language:

English

Subjects (All):

Molecular orbitals.

Biomolecules.

Peptides.

Amino acids.

Antineoplastic agents.

Physical Description:

1 online resource (248 p.)

Edition:

1st ed.

Place of Publication:

New York : Oxford University Press, 1998.

Language Note:

English

Summary:

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.

Contents:

Contents; Contributors; 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 On Comparing Experimental and Calculated Structural Parameters; 6 Ab Initio Studies of Anti-Cancer Drugs; 7 Ab Initio Calculations of Amino Acids and Peptides; Index; A; B; C; D; E; F; G; H; I; K; L; M; N; O; P; R; S; T; U; V; W; X; Z

Notes:

Previously issued in print: 1998.

Includes bibliographical references and index.

Description based on metadata supplied by the publisher and other sources.

ISBN:

0-19-756089-X

1-280-52822-2

9786610528226

0-19-535684-5

1-4294-0426-4

OCLC:

476010164