U.S.-France Cooperative Research: Studies of Chemical Reactions in Solutions and in Enzymes Using Hybrid Quantum and Classical Methods
Jiali Gao Principal Investigator
MetadataShow full item record
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.