TERASCALE QUANTUM SIMULATIONS FOR CHEMICAL BIOLOGY

化学生物学的万亿级量子模拟

• 批准号: 7601281
• 负责人: MICHAEL L. KLEIN
• 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/7601281
• 关键词: Biology; Carbon; Catalysis; Chemicals; Computer Retrieval of Information on Scientific Projects Database; Computers; Enzymes; Funding; Genes; Grant; Hybrids; Institution; Ion Channel; Methods; Quantum Mechanics; Request for Proposals; Research; Research Personnel; Resources; Source; Supercomputing; Time; Tungsten; United States National Institutes of Health; Work; base; density; large scale simulation; molecular dynamics; molecular mechanics; novel; quantum; simulation; theories

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. This proposal requests CPU time on the terascale computers Cray XT3 (BigBen) at the Pittsburgh Supercomputing Center, Tungsten at the National Center for Supercomputing Applications and Blue Gene at the San Diego Supercomputing Center. The proposed research involves novel large-scale simulations investigating Enzyme Catalysis, Ion Channels and DNA-Carbon Nanotube hybrids. The methods used will include Density Functional Theory based Car-Parrinello molecular dynamics, hybrid quantum mechanics-molecular mechanics and classical molecular dynamics. The work proposed here is currently funded by NSF and NIH.

该副本是利用众多研究子项目之一 由NIH/NCRR资助的中心赠款提供的资源。子弹和 调查员（PI）可能已经从其他NIH来源获得了主要资金， 因此可以在其他清晰的条目中代表。列出的机构是 对于中心，这不一定是调查员的机构。 该提案要求在匹兹堡超级计算中心的Terascale Computers Cray XT3（Bigben）上，在国家超级计算应用中心的Tungsten和圣地亚哥超级计算中心的蓝色基因的Tungsten上要求CPU时间。拟议的研究涉及研究酶催化，离子通道和DNA-碳纳米管杂种的新型大型模拟。所使用的方法将包括基于密度功能理论的基于CAR-Parrinello分子动力学，杂交量子力学 - 分子力学和经典分子动力学。目前，这里提出的工作由NSF和NIH资助。