JohnWiley & Sons Ltd., 2017. — 270 p. — ISBN: 1119245397.
A comprehensive overview of current empirical valence bond (EVB) theory and applications, one of the most powerful tools for studying chemical processes in the condensed phase and in enzymes. Discusses the application of EVB models to a broad range of molecular systems of chemical and biological interest, including reaction dynamics, design of artificial catalysts, and the study of complex biological problems Edited by a rising star in the field of computational enzymology Foreword by Nobel laureate Arieh Warshel, who first developed the EVB approach Contents Modelling Chemical Reactions Using Empirical Force Fields Introduction to the Empirical Valence Bond Approach Using Empirical Valence Bond Constructs as Reference Potentials For High-Level Quantum Mechanical Calculations Empirical Valence Bond Methods for Exploring Reaction Dynamics in the Gas Phase and in Solution Empirical Valence-BondModels Based on Polarizable Force Fields for Infrared Spectroscopy Empirical Valence Bond Simulations of Biological Systems The Empirical Valence Bond Approach as a Tool for Designing Artificial Catalysts EVB Simulations of the Catalytic Activity of Monoamine Oxidases: From Chemical Physics to Neurodegeneration
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