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.

该副本是利用资源的众多研究子项目之一 由NIH/NCRR资助的中心赠款提供。对该子弹的主要支持 而且，副投影的主要研究员可能是其他来源提供的 包括其他NIH来源。 列出的总费用可能 代表subproject使用的中心基础架构的估计量， NCRR赠款不直接向子弹或副本人员提供的直接资金。 该建议要求CPU时间在Teragrid计算资源上。提出的研究涉及对两个离子通道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的分子动力学，杂交量子力学/分子力学（QM/mm）和从头算计算。目前，这里提出的工作由NIH和NSF资助。