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

使用细粒方法模拟粗粒蛋白质的探索

• 批准号: 7601407
• 负责人: R. Stephen Berry
• 金额: $ 0.03万
• 依托单位: CARNEGIE-MELLON UNIVERSITY
• 依托单位国家: 美国
• 财政年份: 2007
• 资助国家: 美国
• 起止时间: 2007-08-01 至 2008-07-31
• 项目状态: 已结题
• 来源: https://reporter.nih.gov/project-details/7601407
• 关键词: Cereals; Computer Retrieval of Information on Scientific Projects Database; Funding; G-substrate; Grant; Institution; Methods; Process; Proteins; Research; Research Personnel; Resources; Simulate; Source; Structure; United States National Institutes of Health; base; 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. 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.

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。 基于模拟退火法(OOPS)对黄曲霉的结构测定进行了研究。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继续折叠。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中的关键结构主题。我们将从模拟Trp-Cage开始，但希望也能模拟蛋白质G和其他更大的结构。