Enzyme mechanisms with hybrid quantum an
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Kirsten P. Eurenius; David C. Chatfield; Bernard R. Brooks; Milan Hodoscek
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Article
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1996
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John Wiley and Sons
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English
β 884 KB
The application of hybrid quantum mechanical and molecular mechanical (QM/MM) potentials to the study of chemical reactions in enzymes is outlined. The discussion is general and addresses the difficulties encountered in an enzyme QM/MM study. First, general criteria for determining whether a particu