EXPLORATION OF COARSE-GRAIN PROTEIN SIMULATION USING FINE-GRAIN METHODS

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。 在模拟退火结构确定方法（OOPS）的基础上，对A. Colubri et.例如，我们正在分析这些结构，它们是折叠方法的一部分。通过使用朗之万动力学传播这些结构，我们可以确定哪些结构倾向于进行折叠。通过比较折叠和非折叠轨迹的结构，我们将能够区分折叠过程的关键结构基序。我们将开始模拟Trp笼，但希望模拟蛋白质G和其他更大的结构。

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. Based on the simulated annealing structure determination methods (OOPS) of A. Colubri et. al., we are analyzing those structures which are part of the approach to folding. By propagating these structures using langevin dynamics we can determine which structures tend to proceed to fold. By comparing the structures of folding and non-folding trajectories we will be able to distinguish critical structural motifs to the folding process. We will begin by simulating Trp-Cage, but hope to simulate protein G and other larger structures as well.