LARGE-SCALE COMPUTATIONS OF CHEMICAL AND BIOLOGICAL REACTION RATES AND MECHANIS

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This subproject is one of many research subprojects utilizing the resources provided by a Center grant funded by NIH/NCRR. The subproject and investigator (PI) may have received primary funding from another NIH source, and thus could be represented in other CRISP entries. The institution listed is for the Center, which is not necessarily the institution for the investigator. Proposal Keywords stereoselectivity catalysis biocatalysis pericyclic Abstract: This proposal requests a renewal of computational resources for the continuation of research currently supported by the National Science Foundation TeraGrid program. Successes achieved during the last grant cycle, progress made in continuing projects, and new studies proposed in the areas of: (1) stereoselectivity and organocatalysis, (2) organometallic chemistry, (3) pericyclic and radical reactions and mechanisms, (4) chemistry and biology of NO, (5) molecular devices and materials, and (6) enzyme design and biological catalysis, are described. The scientific significance, research goals, projected computational times, and justification of requested resources for each project are presented.