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.