U.S.-Korea Cooperative Science: Multiconfiguration Molecular Mechanics Studies for Hydron Transfer in Large Molecular Systems

9982131特鲁拉该奖项支持明尼苏达大学特鲁拉博士和韩国庆熙大学金永浩教授之间为期两年的合作研究项目。这项合作旨在利用包括多维半经典隧道近似在内的变分过渡态理论对大分子体系中氢转移的多组态分子力学进行研究。PIS计划开发一种健壮的算法来生成化学和生物化学领域反应体系的全局势能面。该方案涉及到使用力场方法中的非绝热势来模拟过渡结构区域，以及从更精确的量子化学方法中计算出的相互作用项。这项研究中使用的方法将扩展到更大的反应系统，如醇脱氢酶中的氢化物转移和丝氨酸酶中的质子传递系统。该项目将与金教授在韩国的团队在美韩合作科学计划下共同实施。该项目与美韩合作科学计划的目标相关，该计划旨在通过交流科学信息、想法、技能和技术以及通过在互利问题上的合作来提高美国和韩国科学家和工程师之间的合作水平。韩国的参与得到了韩国科学与工程基金会(KOSEF)的支持。

9982131TruhlarThis award supports a 2-year collaborative research project between Dr. Donald G. Truhlar, University of Minnesota, Minneapolis and Professor Yongho Kim, Kyung Hee University, Korea. The proposed collaboration aims to conduct multiconfiguration molecular mechanics studies for hydron transfer in large molecular systems using variational transition state theory including multidimensional semiclassical tunneling approximations.The PIs plan to develop a robust algorithm for generating global potential energy surfaces of reactive systems in the field of chemistry and biochemistry. The proposal is concerned with modeling the transition structure region using diabatic potentials from force field methods, together with an interaction term computed from more accurate quantum chemistry methods. The method used in this research will be extended to a larger reactive system, such as the hydride transfer in alcohol dehydrogenase and the proton relay system in serine proteases.This project will be performed in conjunction with Professor Kim's group at Korea under the U.S.-Korea Cooperative Science Program. This project is relevant to the objectives of the U.S.-Korea Cooperative Science Program, which seeks to increase the level of cooperation between U.S. and Korean scientists and engineers through the exchange of scientific information, ideas, skills, and techniques and through collaboration on problems of mutual benefit. Korean participation is supported by the Korea Science and Engineering Foundation (KOSEF).