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

化学和生物反应速率和机制的大规模计算

• 批准号: 7601363
• 负责人: KENDALL N HOUK
• 金额: $ 0.03万
• 依托单位: CARNEGIE-MELLON UNIVERSITY
• 依托单位国家: 美国
• 财政年份: 2007
• 资助国家: 美国
• 起止时间: 2007-08-01 至 2008-07-31
• 项目状态: 已结题
• 来源: https://reporter.nih.gov/project-details/7601363
• 关键词: Area; Biological; Catalysis; Chemicals; Chemistry; Computer Retrieval of Information on Scientific Projects Database; Devices; Enzymes; Funding; Grant; Institution; Reaction; Research; Research Personnel; Resources; Source; United States National Institutes of Health; abstracting; reaction rate; simulation; tool

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 covers six areas of chemistry where computations and simulations are crucial tools for the discovery of new principles. These six areas are stereoselective organic reactions, mechanisms and stereoselectivity of organometallic reactions, pericyclic reaction mechanisms, organic materials and devices, chemistry of the NO and enzyme catalysis.

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来源获得了主要资金， 因此可以在其他CRISP条目中表示。所列机构为 研究中心，而研究中心不一定是研究者所在的机构。 提案关键词 立体选择性催化 摘要： 该提案涵盖了化学的六个领域，其中计算和模拟是发现新原理的重要工具。这六个领域分别是立体选择性有机反应、有机金属反应的机理和立体选择性、周环反应机理、有机材料和器件、NO化学和酶催化。