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Quantum Mechanical/Molecular Mechanical (QM/MM) Methods and Applictions in Bioinorganic Chemistry

  1. Ulf Ryde

Published Online: 15 SEP 2009

DOI: 10.1002/0470862106.ia606

Encyclopedia of Inorganic Chemistry

Encyclopedia of Inorganic Chemistry

How to Cite

Ryde, U. 2009. Quantum Mechanical/Molecular Mechanical (QM/MM) Methods and Applictions in Bioinorganic Chemistry. Encyclopedia of Inorganic Chemistry. .

Author Information

  1. Lund University, Lund, Sweden

Publication History

  1. Published Online: 15 SEP 2009

Abstract

The combination of quantum mechanics and molecular mechanics (QM/MM) methods is a promising approach to study the structure, function, and properties of proteins. The number of QM/MM applications on metalloproteins has been steadily increasing and it is the method of choice to study the influence of the protein onto the structure, spectroscopy, and energetics of an active site. In particular, it has been shown that QM/MM calculations can provide geometries of metal sites in proteins with an accuracy that is better than in low- and medium-resolution crystal structures. However, it is quite hard to obtain reliable and converged energies. Therefore, QM/MM is still an area of method development and no consensus of the best treatment of a protein has yet been reached. This review covers various aspects of QM/MM studies of metalloproteins, including methods to incorporate experimental data in the calculations, methods to obtain reliable energies, as well as some examples of typical applications.

Keywords:

  • QM/MM;
  • density functional theory;
  • quantum mechanics;
  • molecular mechanics;
  • metalloproteins;
  • cytochrome P450;
  • coenzyme B12