Understanding Catalytic Hydrogen Oxidation/Reduction in Metal-Sulfur Proteins

Sergey Varganov, University of Nevada-Reno

Usage Details

This project is part of the Blue Waters Student Internship Program. We propose to carry out electronic structure calculations using the GAMESS suite of programs to better understand the catalytic mechanisms of hydrogen oxidation/reduction in the proteins rubredoxin and Ni-substituted rubredoxin. We will be using the density functional theory in combination with the highly scalable fragment molecular orbital (FMO) method to optimize the geometries of protein models with thousands of atoms. The obtained data will provide insight to catalytic properties of biological and bioinspired systems based on the earth-abundant transition metals. The student, Tyler Ewing, working on the project will learn how to use state of the art supercomputing resources and how to optimize the quantum chemical code for massively parallel environment.