Computational approaches to biochemical reactivity / edited by Gábor Náray-Szabó and Arieh Warshel.

Περιλαμβάνει βιβλιογραφικές παραπομπές και ευρετήριο.

Preface -- 1. Quantum Mechanical Models for Reactions in Solution -- 2. Free Energy Perturbation Calculations within Quantum Mechanical Methodologies -- 3. Hybrid Potentials for Molecular Systems in the Condensed Phase -- 4. Molecular Mechanics and Dynamics Simulations of Enzymes -- 5. Electrostatic Interactions in Proteins -- 6. Electrostatic Basis of Enzyme Catalysis -- 7. On the Mechanisms of Proteinases -- 8. Modelling of Proton Transfer Reactions in Enzymes -- 9. Protein-Ligand Interactions -- Subject Index.

This book summarises recent 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 recent work. The chapters, written by eminent experts in the field, 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. Audience: This volume will be of interest to graduate students and researchers working in molecular biophysics, structural biology or structure-based molecular design.