Molecular Orbital Calculations for Biological Systems
Seiten
1998
Oxford University Press Inc (Verlag)
978-0-19-509873-0 (ISBN)
Oxford University Press Inc (Verlag)
978-0-19-509873-0 (ISBN)
This is a guide for the growing number of researchers in organic chemistry, biochemistry and molecular biology who would like to augment their experiments with theoretical calculations. The book teaches the use of quantum chemical computer programs while side-stepping the complex mathematics.
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.
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.
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 Peptides
Erscheint lt. Verlag | 26.11.1998 |
---|---|
Reihe/Serie | Topics in Physical Chemistry |
Zusatzinfo | 2 halftones, 48 line figures |
Verlagsort | New York |
Sprache | englisch |
Maße | 160 x 236 mm |
Gewicht | 590 g |
Themenwelt | Mathematik / Informatik ► Mathematik ► Angewandte Mathematik |
Naturwissenschaften ► Chemie ► Organische Chemie | |
Naturwissenschaften ► Chemie ► Physikalische Chemie | |
ISBN-10 | 0-19-509873-0 / 0195098730 |
ISBN-13 | 978-0-19-509873-0 / 9780195098730 |
Zustand | Neuware |
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