期刊
CHEMICAL SOCIETY REVIEWS
卷 41, 期 8, 页码 3025-3038出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c2cs15297e
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资金
- EPSRC [EP/G007705/1]
- EPSRC [EP/J010588/1] Funding Source: UKRI
- Engineering and Physical Sciences Research Council [EP/J010588/1, EP/G007705/1] Funding Source: researchfish
- NATIONAL INSTITUTE OF GENERAL MEDICAL SCIENCES [R01GM093088] Funding Source: NIH RePORTER
Molecular modelling and simulation methods are increasingly at the forefront of elucidating mechanisms of enzyme-catalysed reactions, and shedding light on the determinants of specificity and efficiency of catalysis. These methods have the potential to assist in drug discovery and the design of novel protein catalysts. This Tutorial Review highlights some of the most widely used modelling methods and some successful applications. Modelling protocols commonly applied in studying enzyme-catalysed reactions are outlined here, and some practical implications are considered, with cytochrome P450 enzymes used as a specific example.
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