MD SIMULATIONS OF MECHANICAL REGULATION OF BIOMOLECULAR INTERACTIONS

这个子项目是许多研究子项目中的一个 由NIH/NCRR资助的中心赠款提供的资源。子项目及 研究者（PI）可能从另一个NIH来源获得了主要资金， 因此可以在其他CRISP条目中表示。所列机构为 研究中心，而研究中心不一定是研究者所在的机构。 我们拟采用分子动力学模拟方法，在原子水平上阐明选择素、整合素和血小板糖蛋白Ib（GPIb）与其各自配体相互作用的结构基础和机械调节的生物物理机制，所有模拟均使用分子模拟软件NAMD进行。我们已经使用NAMD对这三个系统进行了初步模拟，并获得了令人兴奋的初步结果。

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.