TERASCALE QUANTUM SIMULATIONS FOR CHEMICAL BIOLOGY

化学生物学的万亿级量子模拟

• 批准号: 8364240
• 负责人: MICHAEL L. KLEIN
• 金额: $ 0.11万
• 依托单位: CARNEGIE-MELLON UNIVERSITY
• 依托单位国家: 美国
• 财政年份: 2011
• 资助国家: 美国
• 起止时间: 2011-09-15 至 2013-07-31
• 项目状态: 已结题
• 来源: https://reporter.nih.gov/project-details/8364240
• 关键词: Biology; Biomedical Research; Chemicals; Funding; Grant; High Performance Computing; Hybrids; Ion Channel; Methods; National Center for Research Resources; Principal Investigator; Quantum Mechanics; Request for Proposals; Research; Research Infrastructure; Resources; Source; Time; United States National Institutes of Health; Work; computing resources; cost; metalloenzyme; molecular dynamics; molecular mechanics; quantum; simulation; superoxide reductase

This subproject is one of many research subprojects utilizing the resources provided by a Center grant funded by NIH/NCRR. Primary support for the subproject and the subproject's principal investigator may have been provided by other sources, including other NIH sources. The Total Cost listed for the subproject likely represents the estimated amount of Center infrastructure utilized by the subproject, not direct funding provided by the NCRR grant to the subproject or subproject staff. This proposal requests CPU time on TeraGrid computing resources. The proposed research involves the study of two ion channels, Kv and M2, as well as superoxide reductase (SOR) metalloenzymes. The methods used will involve classical molecular dynamics, hybrid quantum mechanics/molecular mechanics (QM/MM), and ab initio calculations. The work proposed here is currently funded by the NIH and NSF.

该子项目是利用资源的众多研究子项目之一 由 NIH/NCRR 资助的中心拨款提供。子项目的主要支持 并且子项目的主要研究者可能是由其他来源提供的， 包括其他 NIH 来源。 子项目可能列出的总成本 代表子项目使用的中心基础设施的估计数量， NCRR 赠款不直接向子项目或子项目工作人员提供资金。 该提案请求 TeraGrid 计算资源上的 CPU 时间。拟议的研究涉及两种离子通道 Kv 和 M2 以及超氧化物还原酶 (SOR) 金属酶的研究。所使用的方法将涉及经典分子动力学、混合量子力学/分子力学（QM/MM）和从头计算。这里提出的工作目前由 NIH 和 NSF 资助。