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E-book

Title Molecular orbital calculations for biological systems / edited by Anne-Marie Sapse
Published New York : Oxford University Press, 2020
©1998

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Description 1 online resource (248 pages) : illustrations
Series Topics in physical chemistry
Topics in physical chemistry.
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
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
Notes Previously issued in print: 1998
Bibliography Includes bibliographical references and index
Audience Specialized
Notes Print version record and publisher information
Subject Molecular orbitals -- Computer programs
Biomolecules.
Peptides.
Amino acids.
Antineoplastic agents.
Amino acids
Antineoplastic agents
Biomolecules
Molecular orbitals -- Computer programs
Peptides
Form Electronic book
Author Sapse, Anne-Marie, editor
ISBN 9780197560891
019756089X