QM/MM studies of enzymes

Senn, H.M. and Thiel, W. (2007) QM/MM studies of enzymes. Current Opinion in Chemical Biology, 11(2), pp. 182-187. (doi: 10.1016/j.cbpa.2007.01.684)

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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 pKa 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.

Item Type:Articles
Glasgow Author(s) Enlighten ID:Senn, Dr Hans
Authors: Senn, H.M., and Thiel, W.
College/School:College of Science and Engineering > School of Chemistry
Journal Name:Current Opinion in Chemical Biology
Publisher:Elsevier Ltd., Current Opinion Journals
ISSN (Online):1879-0402
Published Online:16 February 2007

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