计算机辅助蛋白结构预测及酶的计算设计研究进展

A Brief Overview of Computational Protein Structure Prediction and Enzyme Design

关键词:  生物催化  三维结构预测  计算酶功能设计

Key words:  biomolecular catalysis  structure prediction  computational enzyme design

摘要:

随着不可再生资源的日益减少以及化学催化所带来的环境污染问题的日益严重,应用低污染的生物催化技术改造或取代传统化工工艺已经成为可持续发展的研究热点。酶作为一种重要的生物催化剂,具有高效无污染、专一性较强等优点,在化工、医药等领域具有巨大的应用潜力和良好的发展前景。但由于新功能酶的开发速度较慢,使其应用受到严重限制。酶的理性设计是新酶发现的一个重要来源,随着计算机技术的发展,蛋白质结构预测方法和新功能酶计算设计策略得到迅猛的发展,已成为酶功能改造的有力工具和新的研究前沿。本文就蛋白质结构预测方法、新功能酶计算设计方法和策略以及未来发展趋势进行简要介绍和讨论。

Abstract:

With the dwindling of the non-renewable resources and increasingly serious problems of environmental pollution caused by chemical catalysis, enzyme-based technologies with low pollution emission are poised to transform the traditional chemical industry and become highly important in the strategy of sustainable development.As important biological catalysts, enzymes have great application potential and good development prospect in the fields of chemical industry and medicine due to their ability to catalyze reactions with high catalytic efficiency and specificity.However, the application scope of enzymes is restricted by the low discovery rate.Along with the development of computer technology, computational protein structure prediction and enzyme design are becoming powerful tools of tailoring enzymes for specific biotechnological applications.This review addresses various strategies of the protein structure prediction and "inside out" enzyme design methods.Finally, the challenges of computational enzyme design are reviewed.