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

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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.