明尼苏达大学及吉林大学高加力教授到访我院
10月21日，应我院吴云东院士邀请，来自美国明尼苏达大学大学化学系以及中国吉林大学化学院理论计算所的高加力教授到访我院。高教授在上午参观访问我院部分实验室，并参与了课题讨论，中午与部分同学座谈午餐，并且在下午14：00许在E-104教室做了题为“Protein (and water) Dynamics in the Dimer Dissociation of a Photoreceptor Protein from QM/MM Simulations”的学术报告。
高加力教授作为杰出的计算化学和计算生物学家，主要从事计算化学和计算生物学方面的研究，尤其在应用QM/MM方法模拟生物酶催化反应方面有很高的造诣，提出很多具有原创性的理论和方法。在这些原创性新颖方法中，高教授今天向大家介绍了多态密度泛函理论(MultiScale Density Functional Theory, MSDFT)。他从基础知识和原理以及推导过程开始讲起，做了较为全面的介绍，指出该方法具备动态(通过DFT理论)以及静态(通过价键理论)双重矫正特征，能够规避传统Kohn-slam的DFT密度泛函方法中自身相互作用的误差。基于此，高加力教授重点介绍了多态密度泛函理论在生物大分子电子激发能量转移和电子转移过程中的应用。并且以植物紫外B波段光受体UVR8为例，通过计算方法阐明了其感光机理，找到了从二聚体变为单体的氢键断裂的关键氨基酸。该工作与施一公教授等在2012年在Nature上发表的通过高分辨晶体结构解释其二聚体解聚的工作相得益彰，相互验证。
高加力教授是著名的华人理论化学家，1982年毕业于北京大学，1987年在美国普渡大学获得博士学位，现为美国明尼苏达大学Lee I. Smith教授，吉林大学特聘教授，Journal of Chemical Theory and Computation副主编。他曾荣获世界理论导向化学家协会（WATOC）颁发的狄拉克奖章。高加力教授的研究领域涵盖蛋白质动力学和酶催化、生物分子相互作用和组装、组合量子力学-分子力学方法，并致力于发展适用于材料、溶液及生物大分子模拟的全量子力场。高加力教授已在Science, Chem. Rev., Acc. Chem. Res, Angew. Chem. Int. Ed.和JACS等国际著名刊物上发表文章200多篇。
Prof. GAO Jiali visited SCBB and gave a lecture of the introduction and applications of combined QM/MM Simulations
On October 21, 2015, with the invitation of Prof. WU Yundong, Prof. GAO Jiali from University of Minnesota (U.S.) & Jilin University (China) visited our school, talked and had lunch with some of our students especially those majored in theoretical & computational chemistry. Afterwards, he gave a lecture titled Protein (and water) Dynamics in the Dimer Dissociation of a Photoreceptor Protein from QM/MM Simulations.
Prof. Gao’s group has always dedicated in the development of theoretical and computational methods in the biomolecular processes. Of those novel methods, a multiscale density functional theory (MSDFT) based on a block-localized density functional theory (BLDFT) has been introduced by Gao’s group. MSDFT has got the advantage of including both dynamic (through DFT) and static (through VB theory) correlation effects, which is suitable for studying charge-transfer reactions and can overcome the defect of self-interaction errors in current approximate Kohn-Slam DFT method. By the way, the BLDFT method is versatile enough for analyzing conventional KS-results to provide insights into the chemical bonding properties. Based on their novel theories, the photo-dissociation mechanism of UVR8, also known as ultraviolent-B resistance 8 which is an UV-B sensing protein found in plants, has been studied by their group. The results reveal that a concerted coupled electron & proton transfer occurs in the excited state and a quick breaking of H-bonds happens between R286, D96 & D107. At the meantime, the water channel opens to release the water molecule. In the end, Prof. Gao summarized their achievements during the past few years and made a general outlook for their ongoing and upcoming work.
Prof. Gao Jiali studied at Beijing University, and his professional career follows graduate work at Purdue, postdoctoral research at Harvard, and faculty positions at the State University of New York at Buffalo and the University of Minnesota. He is currently L. I. Smith Professor of Chemistry and the Director of Graduate Studies for the Scientific Computation graduate program at Minnesota. He is a recipient of the Diract Medal from WATOC, the Albert Hofmann Centennial Prize and an IBM Faculty Fellowship. He has made important contributions for the development of combined QM/MM methods to study protein dynamics and enzyme catalysis.