MRI: Acquisition of a Computer Cluster for Research, Research Training, and Teaching

Hope College, Holland MI

Investigators

Abstract

With support from the Major Research Instrumentation (MRI) Program, the Department of Chemistry at Hope College, in collaboration with Carleton College, Macalester and Gustavus Adolphus College, will acquire a 100-processor/50-node computer cluster. This equipment will be used in the following: a) investigations on the anharmonic potential energy surfaces of small molecules; b) atomistic simulations to model the adsorption of CO2, N2, and CH4 in zeolites to determine the optimum zeolite structure for selective isolation of different gases; c) molecular dynamics calculations to model the motion of fluorescent tags attached to proteins in time-resolved fluorescence studies of transmembrane proteins; d) quantum chemistry, master equation simulations, and variational transition state theory to study various reactions of carbonyl oxides and vinyl radicals that have significant impact on the chemistry of the troposphere; and e) conformation dynamics of small biologically active molecules and to model their resonance Raman spectra. A cluster of fast, modern computer workstations is vital to serving the computing needs of active research departments. Such a "computer network" also serves as a development environment for new theoretical codes and algorithms, provides state-of-the-art graphics and visualization facilities, and supports research in state-of-the-art applications of parallel processing. These studies will have a significant impact in a wide number of areas, including biochemistry and atmospheric chemistry.