Acquisition of a Computer

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This award from the Chemistry Research Instrumentation Program will allow the Department of Chemistry at Pennsylvania State University at University Park to acquire a mini-super class computer system. The research studies to be performed include the following: Protein Crystal Structures, Molecular Dynamics Simulations of Solvation, Quantum Chemistry by Random Walk, Computer Simulation of Macromolecular Structure and Function, Molecular Dynamics Simulations of Surface Reactions, Simulations of Molecular Liquids and Physisorbed Layers and Computer-Assisted Studies of Structure-Property and Structure-Activity Relationships Using the ADAPT computer software system. The computational demands of modern chemical research require the proper computing system that would avoid wasteful bottlenecks by balancing a variety of computational capabilities with individual workstations, networks, hardware and software maintenance, support personnel and training in all areas of computational chemistry. Many new insights into the kinetics of chemical reactions can be developed through theoretical studies with use of mini-supercomputers when the experimental data are inaccessible. In addition, the most cost-effective computers are the mini-supercomputers.