Computational enzymology
Computational enzymology
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DOI：
10.1039/b925647d
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发表时间：
2010-01-01
影响因子：
4.9
通讯作者：
Mulholland, Adrian J.
中科院分区：
文献类型：
--
作者：
Lonsdale, Richard;Ranaghan, Kara E.;Mulholland, Adrian J.
分子模拟和建模正在改变酶学科学。计算可以为生物催化剂的基本机制提供详细的原子级见解。计算酶学是一个快速发展的领域，它正在测试催化理论，挑战“教科书”机制，并确定新的催化机制。建模正越来越多地直接促进酶催化反应的实验研究。潜在的实际应用包括实验数据的解释，催化剂设计和药物开发。
Molecular simulations and modelling are changing the science of enzymology. Calculations can provide detailed, atomic-level insight into the fundamental mechanisms of biological catalysts. Computational enzymology is a rapidly developing area, and is testing theories of catalysis, challenging 'textbook' mechanisms, and identifying novel catalytic mechanisms. Increasingly, modelling is contributing directly to experimental studies of enzyme-catalysed reactions. Potential practical applications include interpretation of experimental data, catalyst design and drug development.