Position Title  Quantum effects of proton transfer in biological systems 
Summary  The undergraduate student will work toward parallelizing semiclassical molecular dynamics code to calculate reaction rate constants in highdimensional chemical systems where quantum effects of proton motion are important. 
Job Description  One goal of our research is to calculate quantum rate constants for proton transfer in complex biological systems. These systems employ hydrogenbonded 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 onedimensional, 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 Date  06/01/2016 
End Date  05/31/2017 
Location  Mazzuca Research Group Chemistry Department Alma College 614 W. Superior St. Alma, MI 48801 
Interns  Chase Schultz
