Molecular Orbital Calculations for Biological Systems.
Title:
Molecular Orbital Calculations for Biological Systems.
Author:
Sapse, Anne-Marie.
ISBN:
9780195356847
Personal Author:
Physical Description:
1 online resource (248 pages)
Series:
Topics in Physical Chemistry
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.
Abstract:
This book is for the growing number of researchers in organic chemistry, biochemistry, and molecular biology who would like to augment their experiments with theoretical calculations. Give 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 without going into the complete mathematical details. It focuses on what kinds of biological problems can be solved by quantum mechanical calculations and how to select the appropriate methods.
Local Note:
Electronic reproduction. Ann Arbor, Michigan : ProQuest Ebook Central, 2017. Available via World Wide Web. Access may be limited to ProQuest Ebook Central affiliated libraries.
Genre:
Electronic Access:
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