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

这项为期三年的美法理论和计算化学合作研究奖涉及纽约州立大学的加利·高和法国格勒诺布尔分子动力学法国国家科学研究中心的马丁·菲尔德的实验室。该奖项将为高博士的研究生提供旅费和生活费。这项研究的目的是实现和测试两种处理量子力学/分子力学边界划分的替代方法。该项目利用了高博士在统计机械模拟方面和菲尔德博士在量子化学方面的互补专业知识。它将促进对研究溶液和酶中化学反应的计算方法的基本理解。

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.