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.

这个子项目是许多利用资源的研究子项目之一 由NIH/NCRR资助的中心拨款提供。子项目的主要支持 而子项目的主要调查员可能是由其他来源提供的， 包括其它NIH来源。 列出的子项目总成本可能 代表子项目使用的中心基础设施的估计数量， 而不是由NCRR赠款提供给子项目或子项目工作人员的直接资金。 λ-阻遏物已被实验鉴定为折叠最快的蛋白质之一，在一个突变体的情况下，观察到的弛豫时间为10微秒。因此，我们建议进行多微秒持续时间的蛋白质折叠模拟，以表征折叠自由能景观，并提出更快的折叠突变体，接近1微秒的建议速度限制或折叠甚至更快。这些项目将使直接比较实验和模拟成为可能。