学术报告-Accurate calculations of interaction free energies

发布者:崇媛媛发布时间:2023-12-23动态浏览次数:10


报告题目

Accurate calculations of interaction free energies

报告人

Prof. Ran Friedman

报告人单位

Linnaeus University Department of Chemistry and Biomedical Sciences

报告时间

20231227(星期三) 10:00-11:00

报告地点

物质科研B1502会议室

主办单位

合肥微尺度物质科学国家研究中心 国际化学理论中心(ICCT)

精准智能化学重点实验室

报告摘要

The formation of complexes is dictated by molecular recognition between the molecules that form the complex. An accurate estimation of the free energy that is associated with reactions can tell us if a certain reaction will take place under given conditions. If we could obtain such knowledge from calculations in an efficient manner, fewer experiments would be necessary, saving time and resources. However, the computational costs associated with such calculations make it difficult to obtain good enough estimations when it comes to real life problems. In my talk, I will discuss studies from my lab which were aimed at estimating interaction energies between complexes involving proteins and molecules that bind them. I will emphasise on the approach and also mention strategies to understand what governs the binding.

报告人简介

Ran Friedman is currently a Professor of Chemistry with focus on Computational Chemistry and Biochemistry at the Linnaeus University, Kalmar, Sweden, where he is employed since 2010. Prior to joining Linnaeus University, Prof. Friedman worked as a postdoctoral fellow at the University of Zürich. His Ph.D. studies were taken at the University of Tel Aviv. His research interests involve interactions between metal ions and biomolecules or drug molecules; modelling of biologically relevant dynamic processes, particularly those related to cancer and applying theoretical, physical-chemistry based methods to biology and chemistry. While Prof. Friedman's most cited work deals with studies of an anticancer drug, his most accessed work is about computer simulations of whisky.