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.

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