QM/MM methods for biological systems

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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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
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
ISSN (Online):1436-5049
Published Online:22 November 2006

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