A QM–MMmethod, 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.
Revised: November 24, 2003 |
Published: July 13, 2000
Citation
Murphy R.B., D.M. Philipp, and R.A. Friesner. 2000.A Mixed Quantum Mechanics/Molecular Mechanics (qm/mm) Method for Large-Scale Modeling of Chemistry in Protein Environments.Journal of Computational Chemistry 21, no. 16:1442-1457.