报告题目：Proteins & light: which modeling?
报告人：Benedetta Mennucc教授, University of Pisa
时间：2021年01月14日16:00
地点：曾呈奎楼3楼B311
蔻享直播链接：https://m.koushare.com/lives/room/065895
报告摘要：
Organisms of all domains of life are capable of sensing, using and responding to light. The molecular mechanisms used are diverse, but most commonly the starting event is an electronic excitation localized on a (multi)chromophoric unit bound to the protein matrix. The initial excitation rapidly “travels” across space and time to be finally used to complete the biological function. The whole machinery is largely determined by the coupling between the electronic process, the nuclear motions of the chromophores and the dynamics of the protein. Here we discuss the main theoretical and methodological challenges of the modeling of such a complexity of interactions and dynamics, and we present possible strategies based on the integration of quantum chemistry and molecular dynamics.
报告人简介：
Benedetta Mennucc教授为意大利匹萨大学Molecolab的Group Leader，她同时是美国Journal of Physical Chemistry A/B/C (JPCA/JPCB/JPCC)资深编辑，美国Journal of Physical Chemistry Letters (JPCL)资深编辑，意大利化学协会理论与计算化学部主席，国际量子分子科学院成员。主要研究方向为：1. 发展和应用多尺度模型来处理量子化学模拟中的环境效应；2. 开发 QM/continuum (IEFPCM, ddCOSMO)和极化QM/MM (MMPol, AMOEBA) 模型研究复杂环境下溶液体系的各种性质和机理；3. 结合QM/MMPol/PCM描述超分子体系中光化学诱导过程；4. 发展利用QM-based方法模拟多载色体体系的激发过程；5. 基于量子化学描述符的多尺度方法研究生物体系光驱动过程。目前已发表论文340余篇，被引38500次，h 指数为69，7篇论文被引用超过1000次，47篇论文被引用超过100次。
