从结构到功能,电子在生物中的作用:氧化还原蛋白质的计算工程

ICQMS Seminar

报告题目(Title)：From Structure to Function, where do the electrons go?:

Computational Engineering of Redox-Proteins

从结构到功能，电子在生物中的作用：氧化还原蛋白质的计算工程

报 告 人(Speaker)：: Marco Bocola, (Protedes Protein Engineering and Design,    Philipps-Universität Marburg，Protedes蛋白质设计工程公司；德国马尔堡大学)

报告时间(Time)：2017年12月15日（周五）下午13：00-14：00 

报告地点（Place）：校本部E106 （ICQMS conference room）

邀 请 人：Mark Waller

报告简介（Abstract）：

  The use of wild type enzymes as biocatalysts in organic synthesis are often suboptimal and enzyme engineering methods are needed to overcome this limitation. Structure based methods can help to target mutations to regions of interest (hot spots) and to analyze mutations found by enzyme evolution.

We have developed a series of combinatorial and computational methods for the rational redesign of enzymes for enhancing substrate acceptance and enantioselectivity of biocatalytic reactions in non-conventional media.

On the example of a versatile zinc-dependent medium chain dehydrogenase the principles and applications of computer aided enzyme design will be shown, starting from sequence based homology modelling to structure based QM/MM reaction pathway calculations and virtual screening  to elucidate structure-function relationships enabling rational design of enzyme specificity.  

公司主页：

http://www.protedes.de/index.html