Combined Quantum Mechanical and Molecular Mechanical Methods, Volume 712

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Jiali Gao, Mark A. Thompson
American Chemical Society, 1998 - Science - 310 pages
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Combined quantum mechanical and molecular mechanical methods (QM/MM) are one of the most promising approaches for quantum mechanical calculations of chemical processes in solution and in enzymes. In such a method a relatively small part of the system (e.g., the solute) is analyzed through quantum mechanics and the remainder (e.g., the solvent) is represented through molecular mechanics, thus combining the accuracy of one method with the efficiency of the other. This book provides an in-depth survey of the methods and their applications in chemistry and biochemistry.

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Contents

Quantum MechanicalMolecular Mechanical Approaches
16
The Geometry of Water in Liquid Water from Hybrid Ab Initio
35
On the Treatment of Link Atoms in Hybrid Methods
50
Copyright

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About the author (1998)

Jaili Gao is at State University of New York, Buffalo.

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