Mulholland Adrian J
Centre for Computational Chemistry, University of Bristol, Bristol, UK.
Chem Cent J. 2007 Jul 5;1:19. doi: 10.1186/1752-153X-1-19.
Combined quantum mechanics/molecular mechanics (QM/MM) modelling has the potential to answer fundamental questions about enzyme mechanisms and catalysis. Calculations using QM/MM methods can now predict barriers for enzyme-catalysed reactions with unprecedented, near chemical accuracy, i.e. to within 1 kcal/mol in the best cases. Quantitative predictions from first-principles calculations were only previously possible for very small molecules. At this level, quantitative, reliable predictions can be made about the mechanisms of enzyme-catalysed reactions. This development signals a new era of computational biochemistry.
量子力学/分子力学（QM/MM）联合建模有潜力回答有关酶机制和催化作用的基本问题。使用QM/MM方法进行的计算现在能够以前所未有的接近化学精度预测酶催化反应的势垒，即在最佳情况下误差控制在1千卡/摩尔以内。第一性原理计算的定量预测此前仅对非常小的分子才有可能实现。在此水平上，可以对酶催化反应的机制进行定量、可靠的预测。这一进展标志着计算生物化学的一个新时代。
