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Project TitleQuantum effects of proton transfer in biological systems
SummaryThe undergraduate student will work toward parallelizing semi-classical molecular dynamics code to calculate reaction rate constants in high-dimensional chemical systems where quantum effects of proton motion are important.
Job DescriptionOne goal of our research is to calculate quantum rate constants for proton transfer in complex biological systems. These systems employ hydrogen-bonded bridges of water molecules to transport an excess charge over long distances. Our group currently has a functional Fortran code which runs on local computers, and it performs calculations for one-dimensional, analytical systems. In order to study physically realistic systems, we will use this internship to work toward generalizing the code to higher dimensions, and also including potential energy surfaces from electronic structure calculations. The student will learn to use the Linux command line, write massively parallel Fortran code, and calculate potential energy surfaces in a supercomputing environment.
Start Date06/01/2016
End Date05/31/2017
LocationMazzuca Research Group
Chemistry Department
Alma College
614 W. Superior St.
Alma, MI 48801
Chase Schultz