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.
Reihe
Sprache
Verlagsort
Zielgruppe
Illustrationen
2 halftones, 48 line figures
Maße
Höhe: 235 mm
Breite: 157 mm
Dicke: 19 mm
Gewicht
ISBN-13
978-0-19-509873-0 (9780195098730)
Copyright in bibliographic data and cover images is held by Nielsen Book Services Limited or by the publishers or by their respective licensors: all rights reserved.
Schweitzer Klassifikation
Herausgeber*in
Professor of ChemistryProfessor of Chemistry, City University of New York Graduate School
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
