工业酶研究中的计算化学方法

Computational chemistry approaches in studies on industrial enzymes

文中介绍用于工业酶研究特别是用于指导酶工程的主要计算化学方法,包括分子力学力场和分子动力学模拟、量子力学以及量子力学/分子力学结合模型、连续介质静电模型以及分子对接等。文中从以下两个角度分别概要地介绍这些方法:一是方法本身的基本概念、原始计算结果、适用条件和优缺点等;二是通过计算得到有价值的信息,指导突变体和突变库设计。

We review major computational chemistry techniques applied in industrial enzyme studies,especially approaches intended for guiding enzyme engineering.These include molecular mechanics force field and molecular dynamics simulation,quantum mechanical and combined quantum mechanical/molecular mechanical approaches,electrostatic continuum models,molecular docking,etc.These approaches are essentially introduced from the following two angles for viewing:one is about the methods themselves,including the basic concepts,the primary computational results,and potential advantages and limitations;the other is about obtaining valuable information from the respective calculations to guide the design of mutants and mutant libraries.