U.S.-France Cooperative Research: Studies of Chemical Reactions in Solutions and in Enzymes Using Hybrid Quantum and Classical Methods

这三年的美国奖-法国理论与实践合作研究 计算化学涉及高加利在州立大学的实验室， 法国国家科学研究中心的纽约和马丁·菲尔德 法国格勒诺布尔的分子动力学实验室。 该奖项将提供旅行 高博士研究生的生活费和生活费。 研究的目的 是实施和测试两种替代方法来处理量子力学/ 分子力学边界划分 该项目利用了 高博士在统计力学模拟方面的互补专业知识和菲尔德博士在 量子化学 它将促进对计算方法的基本理解 用于研究溶液和酶中的化学反应。

This three-year award for U.S.-France cooperative research in theoretical and computational chemistry involves the laboratories of Jiali Gao at the State University of New York and Martin Field at the French National Center for Scientific Research Laboratory for Molecular Dynamics in Grenoble, France. The award will provide travel support and living expenses for Dr. Gao's graduate student. The objective of the research is to implement and test two alternative methods for the treatment of quantum mechanical/ molecular mechanical boundary divisions. The project takes advantage of the complementary expertise of Dr. Gao in statistical mechanical simulations and Dr. Field's in quantum chemistry. It will advance fundamental understanding of computational methods for the study of chemical reactions in solutions and in enzymes.