With this award from the Chemistry Major Research Instrumentation Program, Professor Gregory Tschumper from the University of Mississippi and colleagues Brian Hopkins and Robert Doerksen will acquire a GPU-based high performance computing (HPC) cluster for use in computational science. The cluster would be operated by the Mississippi Center for Supercomputing Research (MCSR) on the University of Mississippi campus. The proposal is aimed at enhancing research and education at all levels, especially in areas such as (a) molecular properties of non-covalent clusters; (b) computational studies of biomolecules; (c) interactions of nanoparticles with biological systems and small molecules; (d) morphology-structure-property correlations in organic electronic materials and (e) molecular modeling and dynamics of carboxylesterases and their substrates.
Computer systems and clusters of computers are used by chemists and biochemists to investigate reactions and the properties of chemicals and materials using theoretical models and programs. The computer calculations are used, often along with experimental data, to model and better understand many types of complex chemical and biological phenomena. They are also used to predict results and guide experiments. This resource will be used in research and in course work by undergraduate students and faculty at eight institutions training them in computational chemistry methodology with a modern computer system.