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A mixed quantum mechanics/molecular mechanics (QM/MM) method for large‐scale modeling of chemistry in protein environments
Author(s) -
Murphy R. B.,
Philipp D. M.,
Friesner R. A.
Publication year - 2000
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/1096-987x(200012)21:16<1442::aid-jcc3>3.0.co;2-o
Subject(s) - molecular mechanics , parametrization (atmospheric modeling) , quantum chemistry , chemistry , scale (ratio) , qm/mm , molecular model , quantum chemical , computational chemistry , molecular dynamics , statistical physics , physics , quantum mechanics , molecule , stereochemistry , organic chemistry , electrode , electrochemistry , radiative transfer
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