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

该子项目是利用该技术的众多研究子项目之一 资源由 NIH/NCRR 资助的中心拨款提供。子项目和 研究者 (PI) 可能已从 NIH 的另一个来源获得主要资金， 因此可以在其他 CRISP 条目中表示。列出的机构是 对于中心来说，它不一定是研究者的机构。 提案关键词 立体选择性催化 生物催化 周环 摘要： 该提案要求更新计算资源，以继续目前由国家科学基金会 TeraGrid 计划支持的研究。描述了上一个资助周期取得的成功、持续项目取得的进展以及在以下领域提出的新研究：(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 化学和生物学，(5) 分子装置和材料，以及 (6) 酶设计和生物催化。介绍了每个项目的科学意义、研究目标、预计计算时间以及所需资源的合理性。

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.