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

9982131 Truhlar该奖项支持唐纳德G。特鲁拉尔，明尼苏达大学，明尼阿波利斯和教授Yongho金，庆熙大学，韩国。 该合作项目旨在利用变分过渡态理论，包括多维半经典隧道近似，对大分子体系中的氢转移进行多构型分子力学研究，并计划开发一种强大的算法，用于生成化学和生物化学领域反应体系的全局势能面。 该提案涉及使用非绝热势从力场方法建模的过渡结构区域，以及从更精确的量子化学方法计算的相互作用项。 本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蛋白酶中的质子中继系统。本项目将与韩国Kim教授的小组在美国-韩国合作科学计划。 该项目与美国的目标有关-韩国合作科学计划，旨在通过科学信息、思想、技能和技术的交流，以及通过在互利问题上的合作，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).