QM/MM studies of enzymes

Curr Opin Chem Biol. 2007 Apr;11(2):182-7. doi: 10.1016/j.cbpa.2007.01.684. Epub 2007 Feb 16.

Abstract

Combined quantum-mechanics/molecular-mechanics (QM/MM) methods are making rapid progress both methodologically and with respect to their range of application. Mechanistic studies on enzymes, including contributions towards the understanding of enzyme catalysis, continue to be a major target. They are joined by calculations of pK(a) values, redox properties, ground- and excited-state spectroscopic parameters, and excited-state dynamics. Methodological advances include improved QM/MM schemes, in particular new approaches for an effective treatment of the QM-MM electrostatic interactions, and the incorporation of new efficient and accurate QM methods in QM/MM schemes.

Publication types

  • Research Support, Non-U.S. Gov't
  • Review

MeSH terms

  • Catalysis
  • Enzymes / chemistry*
  • Enzymes / metabolism
  • Quantum Theory*
  • Static Electricity
  • Thermodynamics

Substances

  • Enzymes