Description |
1 online resource (248 pages) : illustrations |
Series |
Topics in physical chemistry |
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Topics in physical chemistry.
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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
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Biomolecules.
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Peptides.
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Amino acids.
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Antineoplastic agents.
|
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Amino acids
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Antineoplastic agents
|
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Biomolecules
|
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Molecular orbitals -- Computer programs
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Peptides
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Form |
Electronic book
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Author |
Sapse, Anne-Marie, editor
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ISBN |
9780197560891 |
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019756089X |
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