卢嘉锡讲座
报告题目：Energy Decomposition Analysis Studies of Cytochrome P450 Enzymes
报告时间：2023-05-12 10:00
报告人： Professor Hajime Hirao
香港中文大学（深圳）
报告地点：化学报告厅
翔安校区能源材料大楼3号楼会议室5，漳州校区生化主楼307教室（转播）
摘要：
Cytochrome P450 enzymes (P450s) comprise a family of heme proteins with substantial implications in various scientific disciplines, such as biology, medicine, pharmaceutical sciences, and agriculture. The extensive relevance of P450s can be attributed to their roles in drug metabolism, synthesis and degradation of endogenous compounds, and detoxification of harmful substances. Molecular interactions are essential in regulating P450s' complex catalytic cycle. As a result, investigating the quantum mechanical forces that govern P450s' molecular interactions is not only intriguing but also a critical area of research. This insight has the potential to facilitate accurate predictions for practical applications, including minimizing adverse outcomes related to P450 inhibition. To achieve this goal, we utilize decomposition analysis (EDA) techniques, including the generalized Kohn–Sham EDA method.In this presentation, we aim to discuss our research findings and their significance.
报告人简介：
Hajime Hirao教授分别于1998年和2000年在京都大学获得学士和硕士学位，并于2004年在东京大学获得博士学位。他在耶路撒冷希伯来大学、埃默里大学和京都大学进行了博士后研究。从学生时代开始，他就在诺华公司、南洋理工大学和香港城市大学等多家机构从事计算化学研究。他的研究小组感兴趣的是，通过计算得出化学反应和自然界和实验室中发生的分子相互作用的一般原理，以及与实验家一起合理设计治疗性分子和其他类型的功能分子。
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