報告題目：Computing biomolecular interactions （生物分子的相互作用計算）

主講人👨‍🔧：Jonathan D. Hirst

主講人簡介：諾丁漢大學化學系教授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.

報告時間：2018年11月12日💃🏿， 上午10-12點

報告地點：閔行校區生物藥學樓2-116

聯系人：魏冬青（34204573, dqwei@sjtu.edu.cn）

主辦單位：EON体育4平台

講座簡介✉️：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.

在蛋白質折疊問題上眾多計算和實驗方法競相被使用。其中一個特別令人興奮的領域是高速時間分辨光譜，包括電磁波譜的紅外和紫外區域🧖🏼。其中後者主要是時間分辨電子圓二色譜。這些光譜方法可以提供納秒（或更快）時間尺度上的分辨率，但無法提供類似X射線晶體學或NMR這樣高的空間分辨率。EON体育4平台研究的重點是為蛋白質折疊的快速時間尺度光譜研究提供更強的理論基礎🧑🏼‍🤝‍🧑🏼。最近的發展為超快動力學的研究開辟了有趣的新領域。這裏EON体育4平台將介紹最近把蛋白質分子動力學模擬，多肽的量子化學從頭計算和紅外🔠、紫外光譜模擬等最先進方法結合起來的最新進展。