Overview

This title summarises results in the rapidly developing discipline of the computational aspects of biochemical reactivity. It presents a comprehensive and critical treatise on the subject, with numerous references covering practically all relevant and contemporary work. The chapters deal with quantum mechanical models for reactions in solution, ab initio molecular orbital studies on enzymatic reactions, combined quantum-classical models for proteins, force field approaches for modelling enzymes, electrostatic effects in proteins, electrostatic basis of enzyme catalysis, the mechanism of proteases, modelling of proton transfer reactions in enzymes and protein-ligand interactions.

Full Product Details

Author:   Gábor Náray-Szabó ,  Arieh Warshel
Publisher:   Springer-Verlag New York Inc.
Imprint:   Springer-Verlag New York Inc.
Edition:   Softcover reprint of the original 1st ed. 1997
Volume:   19
Dimensions:   Width: 15.50cm , Height: 2.00cm , Length: 23.50cm
Weight:   0.599kg
ISBN:  

9781402004155

ISBN 10:   140200415
Pages:   381
Publication Date:   31 March 2002
Audience:   College/higher education ,  Professional and scholarly ,  Undergraduate ,  Postgraduate, Research & Scholarly
Format:   Paperback
Publisher's Status:   Active
Availability:   In Print  
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Table of Contents

Quantum Mechanical Models for Reactions in Solution.- Free Energy Perturbation Calculations within Quantum Mechanical Methodologies.- Hybrid Potentials for Molecular Systems in the Condensed Phase.- Molecular Mechanics and Dynamics Simulations of Enzymes.- Electrostatic Interactions in Proteins.- Electrostatic Basis of Enzyme Catalysis.- On the Mechanisms of Proteinases.- Modelling of Proton Transfer Reactions in Enzymes.- Protein-Ligand Interactions.

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