TG ROAMING: MULTI-SCALED SIMULATIONS OF MACROMOLECULAR INTERACTIONS IN LIVING S

这个子项目是许多利用 由NIH/NCRR资助的中心赠款提供的资源。子项目和 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。 该项目包含三个主要部分，探索生命系统中的大分子相互作用。首先，我们研究了大分子拥挤和限制对蛋白质动力学的影响。第二个项目旨在模拟大分子相互作用如何在纳米级系统中由水分子介导。在第三个项目中，我们专注于如何弯曲的生物膜诱导肽在拥挤的介质。在我们的项目中使用了包括细粒度（全原子）和粗粒度模型的多粒度模型。系统的采样通过采用最先进的技术--复制品交换方法（REM）来加快，该方法非常有效地集成了高性能计算资源。

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. This project contains three major sections that explore macromolecular interactions in living systems. First, we investigate how macromolecular crowding and confinement effects on protein dynamics. The second project aims to simulate how macromolecular interactions are mediated by water molecules in nano-sized systems. In the third project we focus on how the curvature of biological membranes is induced by peptides in a crowded medium. Multi-grained models that include both fine-grained (all-atom) and coarse-grained models are used in our projects. Sampling of the system is expedited by incorporating a start-of-the-art technique, the Replica-exchange method (REM, which integrates high-performance computing resources very efficiently.