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.

这个子项目是许多研究子项目中利用 资源由NIH/NCRR资助的中心拨款提供。子项目和 调查员(PI)可能从NIH的另一个来源获得了主要资金， 并因此可以在其他清晰的条目中表示。列出的机构是 该中心不一定是调查人员的机构。 我们建议使用分子动力学模拟在原子水平上阐明三个分子系统：选择素、整合素和血小板糖蛋白Ib(GPIB)与各自的配体相互作用的结构基础和生物物理机制。所有的模拟都将使用分子模拟软件NAMD进行。我们已经使用NAMD对这三个系统进行了初步模拟，并取得了令人振奋的初步结果。