【国重讲座】Ab initio QM/MM Simulations with Advanced Polarizable Potentials

发布日期:2021-04-22     浏览次数:次   

报告题目:Ab initio QM/MM Simulations with Advanced Polarizable Potentials

报告人:Gerardo Andrés Cisneros教授, University of North Texas

时间:2021年04月30日09:00

地点:曾呈奎楼3楼B311

报告摘要:

Quantum Mechanics/Molecular Mechanics (QM/MM) simulations are a popular approach to study various features of large systems. A common application of QM/MM calculations is the investigation of reaction mechanisms in condensed–phase and biological systems. The combination of QM and MM methods to represent a system gives rise to several challenges that need to be addressed. The increase in computational speed has allowed the expanded use of more complicated and accurate methods for both QM and MM subsystems. In this talk we will present some approaches that address several common challenges encountered in QM/MM simulations with advanced polarizable potentials, from methods to account for boundary across covalent bonds and long–range effects, to polarization and advanced embedding potentials.

报告人简介:

Gerardo Andrés Cisneros教授现任北德克萨斯大学化学系教授 ,2009-2015年任韦恩州立大学化学系助理教授,2015-2016年任韦恩州立大学化学系副教授,2004-2009年在环境健康NIH-国际科学研究所做博士后,2004年获得杜克大学博士学位,1999年获墨西哥国立自治大学学士学位。Gerardo Andrés Cisneros教授发表论文95篇,被邀请做国内外会议和学术报告98次。


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