Computing biomolecular interactions
发布时间 :2018-10-19  阅读次数 :4682

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

报告时间:20181112日, 上午10-12





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.