Equipment: MRI: Track 1 Acquisition of Expansion of the Molecular Education and Research Consortium in Undergraduate Computational Chemistry (MERCURY)

Furman University, Greenville SC

Investigators

Abstract

The instrument is a high-performance computer (HPC) which adds to the HPC Research Consortium in Undergraduate computational chemistRY (MERCURY) resources, and enables 13 more research groups to benefit, expanding the consortium to 47 computational chemists and physicists at 41 different institutions. The objective is to increase the number of undergraduate students participating and benefiting from this stimulating and highly productive environment. The projects utilize the tools of computational chemistry to solve significant research problems and build on the progress and momentum of the original MRI grant, awarded in 2001, which allowed the consortium to purchase an HPC and assisted in formally establishing rigorous, accessible research programs at member institutions. The consortium faculty have research programs in computational chemistry, spanning the fields of biochemistry, biological, bioinorganic, biophysical, environmental, inorganic, materials, machine learning, nanoparticles, physical, physical organic, photochemistry, polymers, and solvation effects. Projects utilizing HPC resources include fundamental research aimed at designing better solid state batteries, developing better thermal energy storage systems, understanding how non-covalent interactions impact materials science and atmospheric chemistry, understanding the biomechanical properties of bacterial filaments, learning how intrinsically disordered proteins influence more structured proteins and DNA, understanding the functional determinants of rotavirus pathology, explaining reaction dynamics occurring within high energy tandem mass spectrometry, developing better anchoring groups for dye-sensitized solar cells, understanding the role of molecular crowding on enzyme inhibition, and others. This project is jointly funded by the Major Research Instrumentation program and the Established Program to Stimulate Competitive Research (EPSCoR). This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.