LONG TIMESCALE MOLECULAR DYNAMICS SIMULATION OF PROTEIN FOLDING

蛋白质折叠的长时尺度分子动力学模拟

• 批准号: 8364335
• 负责人: MARTIN GRUEBELE
• 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/8364335
• 关键词: Biomedical Research; Free Energy; Funding; Grant; High Performance Computing; National Center for Research Resources; Principal Investigator; Relaxation; Research; Research Infrastructure; Resources; Source; Speed; Time; United States National Institutes of Health; cost; lambda repressor; molecular dynamics; mutant; protein folding; research study; simulation

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. Lambda-repressor has been identified experimentally as one of the fastest folding proteins with an observed relaxation time, in case of one mutant, of 10 microseconds. Accordingly, we propose to perform protein folding simulations of multi-microsecond duration in order to characterize the folding free energy landscape and propose even faster folding mutants that approach a proposed speed limit of 1 microsecond or fold even faster. The projects will make it possible to directly compare experiment and simulation.

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。 Lambda-Repressor已在实验中被鉴定为最快的折叠蛋白之一，观察到的弛豫时间为10微秒，一个突变体，一个突变体。因此，我们建议对多微秒持续时间进行蛋白质折叠模拟，以表征折叠的自由能景观，并提出更快的折叠突变体，以接近提议的速度极限为1微秒或更快的速度。这些项目将有可能直接比较实验和模拟。