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

Authors
Murphy, RB Philipp, DM Friesner, RA
Citation
Rb. Murphy et al., A mixed quantum mechanics/molecular mechanics (QM/MM) method for large-scale modeling of chemistry in protein environments, J COMPUT CH, 21(16), 2000, pp. 1442-1457
Citations number
25
Categorie Soggetti
Chemistry
Journal title
JOURNAL OF COMPUTATIONAL CHEMISTRY
ISSN journal
01928651 → ACNP
Volume
21
Issue
16
Year of publication
2000
Pages
1442 - 1457
Database
ISI
SICI code
0192-8651(200012)21:16<1442:AMQMM(>2.0.ZU;2-F
Abstract
A QM-MM method, using our previously developed frozen orbital QM-MM interfa ce methodolgy, is presented as a general, accurate, and computationally eff icient model for studying chemical problems in a protein environment. The m ethod, its parametrization, and a preliminary application to modeling cytoc hrome P-450 chemistry are presented. (C) 2000 John Wiley & Sons, Inc.