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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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 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 |
|---|---|
| Status: | Published |
| Refereed: | Yes |
| 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: | 1367-5931 |
| ISSN (Online): | 1879-0402 |
| Published Online: | 16 February 2007 |
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