MRI: Addition of High Performance Computers for the Molecular Education and Research Consortium in Undergraduate Computational ChemistRY (MERCURY)

Furman University, Greenville SC

Investigators

Abstract

With this award Professor George Shields from Bucknell University and colleagues Marc Zimmer (Connecticut College), Carol Parish (University of Richmond) and Maria Gomez (Mount Holyoke College) have acquired a computer cluster to be shared by a large consortium of primarily undergraduate universities and colleges referred to as MERCURY (Molecular Education and Research Consortium in Undergraduate computational ChemistRY). The cluster is used in computational chemistry research projects. These projects employ theoretical chemistry programs and algorithms or processes using principles from quantum mechanics or molecular mechanics (often called molecular dynamics simulations). The computations are used to predict and understand a wide range of properties of molecules such as their acidity, chemical reaction mechanisms such as those that lead to the production of tropospheric ozone and hydroxyl radicals, biochemistry questions such as the binding of small molecules to proteins and even the study of environmental problems such as the chemistry of steroids that are common contaminants in surface and wastewater. The consortium involves 27 computational chemists from 24 primarily undergraduate institutions. The acquisition has a broad impact on the training of undergraduate research students who are incorporated into the workforce or those who attend graduate and professional schools. The proposal is aimed at enhancing research in areas such as those described above. Further examples include: (a) studies of defect conduction paths with applications to fuel cells, (b) understanding the molecular behavior of model compounds such as polyradicals, and elucidating biomolecular dynamics and bond making and breaking reactions, (c) computations to understand the photophysics of light-producing and light-detecting proteins, (d) studies of the conformations of small peptides and other important areas.