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

该奖项支持美国明尼苏达大学Donald G. Truhlar博士和韩国庆熙大学Yongho Kim教授为期两年的合作研究项目。本次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，对大分子系统中的氢转移进行多构型分子力学研究。pi计划开发一种鲁棒算法，用于生成化学和生物化学领域反应系统的全局势能面。该建议涉及使用力场方法的绝热势来模拟过渡结构区域，以及使用更精确的量子化学方法计算的相互作用项。本研究使用的方法将扩展到更大的反应体系，如醇脱氢酶中的氢化物转移和丝氨酸蛋白酶中的质子接力系统。该项目将在韩美合作科学项目下与金教授的韩国研究组一起进行。该项目与美韩合作科学项目（U.S.- korea Cooperative Science Program）的目标相关，该项目旨在通过科学信息、思想、技能和技术的交流以及在互利问题上的合作，提高美韩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工程财团（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).