McGeagh John D, Ranaghan Kara E, Mulholland Adrian J
Centre for Computational Chemistry, School of Chemistry, University of Bristol, Cantock's Close, BS8 1TS, United Kingdom.
Biochim Biophys Acta. 2011 Aug;1814(8):1077-92. doi: 10.1016/j.bbapap.2010.12.002. Epub 2010 Dec 15.
The role of protein dynamics in enzyme catalysis is one of the most active and controversial areas in enzymology today. Some researchers claim that protein dynamics are at the heart of enzyme catalytic efficiency, while others state that dynamics make no significant contribution to catalysis. What is the biochemist - or student - to make of the ferocious arguments in this area? Protein dynamics are complex and fascinating, as molecular dynamics simulations and experiments have shown. The essential question is: do these complex motions have functional significance? In particular, how do they affect or relate to chemical reactions within enzymes, and how are chemical and conformational changes coupled together? Biomolecular simulations can analyse enzyme reactions and dynamics in atomic detail, beyond that achievable in experiments: accurate atomistic modelling has an essential part to play in clarifying these issues. This article is part of a Special Issue entitled: Protein Dynamics: Experimental and Computational Approaches.
蛋白质动力学在酶催化中的作用是当今酶学领域最活跃且最具争议的领域之一。一些研究人员声称蛋白质动力学是酶催化效率的核心，而另一些人则认为动力学对催化作用没有显著贡献。生物化学家或学生该如何看待这一领域激烈的争论呢？正如分子动力学模拟和实验所表明的那样，蛋白质动力学既复杂又引人入胜。关键问题是：这些复杂的运动是否具有功能意义？特别是，它们如何影响酶内的化学反应或与之相关，以及化学变化和构象变化是如何耦合在一起的？生物分子模拟能够以原子水平的细节分析酶反应和动力学，这是实验无法做到的：精确的原子模型对于阐明这些问题起着至关重要的作用。本文是名为《蛋白质动力学：实验与计算方法》的特刊的一部分。
