Computer Modeling of Chemical Reactions in Enzymes and Solutions
@inproceedings{Warshel1991ComputerMO,
title={Computer Modeling of Chemical Reactions in Enzymes and Solutions},
author={Arieh Warshel},
year={1991}
}Basic Principles of Chemical Bonding. Chemical Reactions in the Gas Phase and in Simple Solvent Models. Chemical Reaction in All--Atom Solvent Models. Potential Surfaces and Simulations of Macromolecules. Modeling Reactions in Enzymes: An Introduction. General Acid Catalysis and Electrostatic Stabilization in the Catalytic Reaction of Lysozyme. Serine Proteases and the Examination of Different Mechanistic Options. Simulating Metalloenzymes. How Do Enzymes Really Work? Index.
935 Citations
Computational enzymology.
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In this review, an overview to non-specialists on various enzyme models as well as established computational methods are given and applications to some specific cases are described.
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