| 报告题目 | Computing biomolecular interactions |
| 报告人 | Prof. Jonathan Hirst |
| 报告人单位 | University of Nottingham |
| 报告时间 | 2017-06-02 |
| 报告地点 | 合肥微尺度物质科学国家实验室九楼会议室（9004） |
| 主办单位 | 合肥微尺度物质科学国家实验室 |
| 报告介绍 | 报告摘要：
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.
报告人简介：
学术经历及荣誉：
2004年- 英国诺丁汉大学化学系正教授
2013年- 英国诺丁汉大学化学学院院长
2008年 国际跨学科领域科学家协会计算化学奖
2010年 皇家化学会会士(FRSC)
在研项目：
Soleil 同步辐射“时间分辨圆二色光谱对蛋白质折叠的研究”(PI)
葛兰素史克“加速针对αv整合蛋白的药物研发的计算机模拟研究”(PI)
英国工程与物质科学研究委员会“二级中心-HPC+”(Co-PI) |
