报告题目：Computing biomolecular interactions （生物分子的相互作用计算）

主讲人：Jonathan D. Hirst

主讲人简介：诺丁汉大学化学系教授BA， (Oxon) 1990; PhD (London) 1993; postdoctoral fellow (Carnegie Mellon University) 1993-94; Human Frontiers postdoctoral fellow (The Scripps Research Institute) 1994-96; Assistant Professor (The Scripps Research Institute) 1996-99; Lecturer (Nottingham) 1999-2002; Reader (Nottingham) 2002-03; Professor (Nottingham) 2004-present; Head of the Department of Physical and Theoretical Chemistry 2012-13; Head of the School of Chemistry 2013-2017. He is Editor-in-Chief of the Royal Society of Chemistry Book Series on Theoretical and Computational Chemistry and a member of the Chemistry panel for the 2021 Research Excellence Framework (REF2021). Ongoing research includes applications of computational chemistry to the study of the structure, dynamics and spectroscopy of biological molecules and computer-aided molecular design. Further information can be found at http://comp.chem.nottingham.ac.uk.

报告时间：2018年11月12日， 上午10-12点

报告地点：闵行校区生物药学楼2-116

联系人：魏冬青（34204573, dqwei@sjtu.edu.cn）

主办单位：我院

讲座简介：Many approaches, computational and experimental, are being pursued to solve the protein folding problem. One particularly exciting area is fast time-resolved spectroscopy, both in the infrared and ultraviolet regions of the electromagnetic spectrum, the latter via time-resolved electronic circular dichroism spectroscopy. These spectroscopic methods offer resolution on a nanosecond (or faster) timescale, but they do not provide the spatial resolution of techniques like X-ray crystallography or NMR. The thrust of our research is to underpin fast timescale spectroscopic studies of protein folding with a stronger theoretical foundation. Recent developments are opening up interesting new areas for the study of ultrafast dynamics. We discuss recent progress in bringing together molecular dynamics simulations of proteins, quantum chemical ab initio calculations on peptides and state-of-the-art methods for simulating infrared and ultraviolet spectroscopy.

在蛋白质折叠问题上众多计算和实验方法竞相被使用。其中一个特别令人兴奋的领域是高速时间分辨光谱，包括电磁波谱的红外和紫外区域。其中后者主要是时间分辨电子圆二色谱。这些光谱方法可以提供纳秒（或更快）时间尺度上的分辨率，但无法提供类似X射线晶体学或NMR这样高的空间分辨率。我们研究的重点是为蛋白质折叠的快速时间尺度光谱研究提供更强的理论基础。最近的发展为超快动力学的研究开辟了有趣的新领域。这里我们将介绍最近把蛋白质分子动力学模拟，多肽的量子化学从头计算和红外、紫外光谱模拟等最先进方法结合起来的最新进展。