MD SIMULATIONS OF MECHANICAL REGULATION OF BIOMOLECULAR INTERACTIONS

生物分子相互作用机械调节的 MD 模拟

• 批准号: 7956219
• 负责人: Cheng Zhu
• 金额: $ 0.08万
• 依托单位: CARNEGIE-MELLON UNIVERSITY
• 依托单位国家: 美国
• 财政年份: 2009
• 资助国家: 美国
• 起止时间: 2009-08-01 至 2010-07-31
• 项目状态: 已结题
• 来源: https://reporter.nih.gov/project-details/7956219
• 关键词: Biomedical Research; Computer Retrieval of Information on Scientific Projects Database; Computer software; Funding; Glycoprotein Ib; Grant; High Performance Computing; Institution; Integrins; Mechanics; Molecular; Platelet Glycoproteins; Regulation; Research; Research Personnel; Resources; Running; Selectins; Source; System; United States National Institutes of Health; base; molecular dynamics; simulation

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. We propose to employ molecular dynamics simulations to elucidate, at the atomistic-level, the structural bases and biophysical mechanisms of mechanical regulation of three molecular systems: selectins, integrins, and platelet glycoprotein Ib (GPIb) interacting with their respective ligands.All simulations will be run using the molecular simulation software NAMD. We have used NAMD to perform preliminary simulations of these three systems and have obtained exciting preliminary results.

该子项目是利用该技术的众多研究子项目之一 资源由 NIH/NCRR 资助的中心拨款提供。子项目及 研究者 (PI) 可能已从 NIH 的另一个来源获得主要资金， 因此可以在其他 CRISP 条目中表示。列出的机构是 对于中心来说，它不一定是研究者的机构。 我们建议采用分子动力学模拟在原子水平上阐明三个分子系统机械调节的结构基础和生物物理机制：选择素、整合素和血小板糖蛋白 Ib (GPIb) 与其各自的配体相互作用。所有模拟都将使用分子模拟软件 NAMD 运行。我们使用 NAMD 对这三个系统进行了初步模拟，并获得了令人兴奋的初步结果。