Combined Quantum Mechanical and Molecular Mechanical Methods (ACS Symposium Series)

Críticas:

"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."--SciTech BookNews

Reseña del editor:

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 analysed 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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