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Jiali Gao, Mark A. Thompson - Combined Quantum Mechanical and Molecular Mechanical Methods

Combined quantum mechanical and molecular mechanical methods is one of the most promising approaches for quantum mechanical calculations of chemical processes in solution and in enzymes. This book provides an in-depth survey of the methods and applications of these combined techniques in chemistry and biochemistry.

Description Combined quantum mechanical and molecular mechanical methods is one of the most promising approaches for quantum mechanical calculations of chemical processes in solution and in enzymes. This book provides an in-depth survey of the methods and applications of these combined techniques in chemistry and biochemistry.

The November 1997 symposium drew scientists from several industrialized countries to Las Vegas to describe how they can tremendously simplify the study of chemical structures and reactions in solution and in enzymes by subjecting the smaller solute part of the system to quantum mechanics and the remainder solvent to classical force field. They discuss such aspects as treating link atoms in hybrid methods, dual-level methods for electronic structure calculations of potential energy functions that use quantum mechanics as the lower level, generalized molecular mechanics including quantum electronic structure variations of polar solvents, applying linear- scaling electronic structure methods to the study of the polarization of proteins and DNA in solutions, and exciting green fluorescent protein. The text is reproduced from typescripts, some of which are double-spaced.

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