Computer Modeling of Chemical Reactions in Enzymes and Solutions
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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.