酶分子设计常用策略和进展

酶分子的生物学功能很大程度上是由其三维空间结构和所处溶剂环境共同决定的。因此，优化酶分子的结构性质以及探索其性质最优的溶剂环境是改善酶分子功能以及进行理性设计的一个可行途径。从实际应用的角度来看，分子设计方法可以为酶工程提供一种有效的解决方案。目前，酶分子设计有两个重要的研究方向，包括提高酶分子的催化活力和优化其稳定性。同时，对酶分子设计方法的研究也有助于对蛋白质生物学机理的探索。在近些年的学术界酶分子设计案例中，生物信息学方法得到广泛的应用。本文系统地总结基于生物信息学的酶分子设计方法的背景、策略和一些经典案例。

Common strategies and progress of enzyme molecular design

The biological functions of enzymes are largely determined by their three-dimensional structures and the solvent environments they exist. Therefore, improving properties of structures and solvent environments of enzymes is a feasible way to optimize their functions and rational design. From the perspective of real application, molecular design methods can provide effective solutions to enzyme engineering. Currently, there are two research directions in the molecular design of enzymes, including improving the catalytic activity and stability of enzymes. Studying methods of enzyme molecular design is helpful to the investigation of protein biological mechanisms. In recent years, bioinformatics methods have been widely used in enzyme molecular design in the academia community. In this paper, the enzyme design background, strategies and some classical cases are systematically summarized.