| 报告题目 | QM and QM/MM Studies of Enzymatic Reactions: Mechanism and Selectivity |
| 报告人 | Dr. LIAO Rongzhen |
| 报告人单位 | Department of Organic Chemistry, Arrhenius Laboratory, Stockholm University, Sweden |
| 报告时间 | 2014-01-10 |
| 报告地点 | 合肥微尺度物质科学国家实验室九楼会议室 |
| 主办单位 | 合肥微尺度物质科学国家实验室 |
| 报告介绍 | 报告摘要：
The understanding of the working mechanisms of enzymes is of both fundamental and practical interest. Quantum chemical calculations have been recognized as a complement and alternative to experimental techniques in the elucidation of enzymatic reaction mechanisms. Two popular protocols have been developed, the quantum chemical cluster (QC cluster) approach, using a relatively small model of the active site excised from a crystal structure, and the QM/MM approach, using the whole protein as the model. These two approaches have been applied in the investigation of four different enzymes, namely acetylene hydratase, fosfomycin resistance protein, aldoxime dehydratase, and formaldehyde ferredoxin oxidoreductase. Our studies aim at understanding the mechanism and the underlying various selectivities, including chemoselectivity, regioselectivity, metal selectivity, and metal oxidation state preference. |
