纤维素酶的持续性催化机理理论研究

项目名称： 纤维素酶的持续性催化机理理论研究

项目编号： No.21473117

项目类型： 面上项目

立项/批准年度： 2015

项目学科： 数理科学和化学

项目作者： 徐定国

作者单位： 四川大学

项目金额： 80万元

中文摘要： 基于生物质能的生物乙醇或生物柴油作为可再生和零碳排放的新能源已经获得越来越多的重视，而目前的理论研究大多局限于纤维素的催化活性区域识别和催化纤维素水解的过程，对于普遍存在的纤维素酶的持续性催化机理甚少研究。完整纤维素酶由催化活性区域、糖结合区域以及连接二者的多肽连接区组成，正确理解完整纤维素酶的持续性催化反应机理对于合理利用生物质能源具有非常重要的作用。本项目拟首先建立可靠的纤维素微晶结构以及完整纤维素酶结构，利用大尺度分子动力学模拟计算探讨完整纤维素酶与纤维素相互作用的复合物结构模型，特别是持续性的结合动力学过程，并最终研究其催化反应机理。

中文关键词： 分子模拟；反应机理；持续性催化；分子识别；纤维素酶

英文摘要： As the renewable or zero-carbon discharge new energy resourse, the biomass-based bio-ethanol or bio-diesel has abstracted more and more attention. However, most of current theoretical researches focused on the catalytic domains of cellulases, which could bind polysaccharide and hydrolyze it. It has also been recognized that cellulase might catalyze the hydrolysis of cellulose via a so-called processive mechanism without releasing those non-reducing part to bulky environment.Such mehcanism has few researches so far due to lack of crystall structure of full cellulases. A full cellulase consists of three parts, catalytic domain (CD), carbohydrate binding module (CBM) and a linker region. Clearly, it is of particularly important to utilize those biomass-based energy, if we can correctly understand the catalytic mechanism of a full cellulase. In this project, we will try to construct a reasonable cellulose microfibril structure and full cellulase, then we will investigate the complex structure of cellulase and cellulose using the large-scale molecular dynamics approach esp. the processive binding dynamics, and finally to understand the catalytic mechanism.

英文关键词： molecular simulation;reaction mechanism;processive catalysis;molecular recognition;cellulase