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

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。 这个项目包括三个主要部分，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纳米系统中水分子是如何调节大分子相互作用的。在第三个项目中，我们重点研究了多肽如何在拥挤的介质中诱导生物膜的曲率。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。通过结合一种最先进的技术-副本交换方法(REM)-加快了系统的采样速度，该方法非常高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.