Senn, H.M. and Thiel, W. (2007) QM/MM methods for biological systems. Topics in Current Chemistry, 268, pp. 173-290. (doi: 10.1007/128_2006_084)
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Abstract
Thirty years after the seminal contribution by Warshel and Levitt, we review the state of the art of combined quantum-mechanics/molecular-mechanics (QM/MM) methods, with a focus on biomolecular systems. We provide a detailed overview of the methodology of QM/MM calculations and their use within optimization and simulation schemes. A tabular survey of recent applications, mostly to enzymatic reactions, is given.
| 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: | Topics in Current Chemistry |
| Publisher: | Springer |
| ISSN: | 0340-1022 |
| ISSN (Online): | 1436-5049 |
| Published Online: | 22 November 2006 |
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