Computational Approaches to Biochemical Reactivity

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Gábor Náray-Szabó, Arieh Warshel
Kluwer Academic, Jan 1, 1997 - Science - 379 pages
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This work 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 all relevant and recent work. The chapters, written by 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.

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Free energy perturbation calculations within quantum mechanical
Hybrid potentials for molecular systems in the condensed phase
Molecular mechanics and dynamics simulations of enzymes

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