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

  1. R. B. Murphy1,
  2. D. M. Philipp2,
  3. R. A. Friesner3,*

Article first published online: 14 NOV 2000

DOI: 10.1002/1096-987X(200012)21:16<1442::AID-JCC3>3.0.CO;2-O

Issue

Journal of Computational Chemistry

Journal of Computational Chemistry

Special Issue: Quantum Chemical Methods for Large Molecules

Volume 21, Issue 16, pages 1442–1457, December 2000

Additional Information

How to Cite

Murphy, R. B., Philipp, D. M. and Friesner, R. A. (2000), A mixed quantum mechanics/molecular mechanics (QM/MM) method for large-scale modeling of chemistry in protein environments. J. Comput. Chem., 21: 1442–1457. doi: 10.1002/1096-987X(200012)21:16<1442::AID-JCC3>3.0.CO;2-O

Author Information

  1. 1

    Schrodinger Inc., 1 Exchange Place, Jersey City, New Jersey 07302

  2. 2

    Beckman Research Institute, Caltech, Pasadena, California

  3. 3

    Columbia University, Department of Chemistry, New York City, New York

*Columbia University, Department of Chemistry, New York City, New York

Publication History

  1. Issue published online: 14 NOV 2000
  2. Article first published online: 14 NOV 2000
  3. Manuscript Accepted: 13 JUL 2000
  4. Manuscript Received: 30 APR 2000

Funded by

  • NIH
  • Institute of General Medical Sciences. Grant Number: GM-40526
  • Division of Research Resources via the Columbia Center for Biomolecular Simulation. Grant Number: P41-RR06892

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Keywords:

  • QM/MM;
  • density functional theory (DFT);
  • enzyme chemistry;
  • P450

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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