View Position
| Project Title | Quantum effects of proton transfer in biological systems |
| Summary | The 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 Description | One 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 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
|