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

9982131

Truhlar

This 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).