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

这个子项目是许多研究子项目中的一个 由NIH/NCRR资助的中心赠款提供的资源。子项目和 研究者（PI）可能从另一个NIH来源获得主要资金， 因此可以在其他CRISP条目中表示。列出的机构是 中心，不一定是研究者的机构。 提案关键词 立体选择性催化 摘要： 该提案要求更新计算资源，以继续目前由美国国家科学基金会TeraGrid计划支持的研究。在上一个资助周期中取得的成功，在继续项目中取得的进展，并在以下领域提出了新的研究：（1）立体选择性和有机催化，（2）有机金属化学，（3）周环和自由基反应和机制，（4）NO的化学和生物学，（5）分子器件和材料，（6）酶设计和生物催化，进行了描述。的科学意义，研究目标，预计的计算时间，并为每个项目所要求的资源的理由。

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.