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

Robert B. Murphy Dean M. Philipp Richard A. Friesner A mixed quantum mechanics/molecular mechanics (QM/MM) method for large-scale modeling of chemistry in protein environments. 1442-1457 2000 21 Journal of Computational Chemistry 16 http://dx.doi.org/10.1002/1096-987X(200012)21:16<1442::AID-JCC3>3.0.CO;2-O db/journals/jcc/jcc21.html#MurphyPF00