A mixed quantum mechanics/molecular mechanics (QM/MM) method for large-scale modeling of chemistry in protein environments

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Abstract

A QM–MM method, using our previously developed frozen orbital QM–MM interface methodolgy, is presented as a general, accurate, and computationally efficient model for studying chemical problems in a protein environment. The method, its parametrization, and a preliminary application to modeling cytochrome P-450 chemistry are presented. © 2000 John Wiley & Sons, Inc. J Comput Chem 21: 1442–1457, 2000

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