IMPROVING BIOMOLECULAR SIMULATIONS: ENERGY FUNCTIONS AND CONFORMATIONAL SAMPLIN

改进生物分子模拟：能量函数和构象采样

• 批准号: 7601279
• 负责人: CARLOS SIMMERLING
• 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/7601279
• 关键词: Behavior; Computer Retrieval of Information on Scientific Projects Database; DNA Repair; Development; Event; Funding; Generations; Grant; Institution; Methods; Modeling; Nature; Proteins; Research; Research Personnel; Resources; Source; Structure; System; United States National Institutes of Health; Validation; Work; computer studies; drug discovery; improved; insight; polypeptide; protein folding; simulation; tuberculosis drugs

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 continue our computational studies of the folding behavior of several model polypeptides with different secondary structure motifs and varying degrees of topological complexity. We seek insight into the nature of early events in protein folding and how folding and stability are related not only to specific interactions in the native structure but also to the composition of the unfolded ensemble. Small, fast-folding systems have become the subject of much recent research on protein folding, and our simulations will help provide detailed models for interpretation of experimental observations. Validation of methods and parameters via generation of hypotheses that are experimentally testable by our collaborators is a key aspect of our work. In addition, we propose to continue several other projects in DNA repair, tuberculosis drug discovery and protein force-field development.

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。 我们建议继续对几个具有不同二级结构基序和不同程度拓扑复杂性的模型多肽的折叠行为进行计算研究。我们试图洞察蛋白质折叠早期事件的性质，以及折叠和稳定性如何不仅与天然结构中的特定相互作用有关，而且与未折叠整体的组成有关。小型的快速折叠系统已经成为最近蛋白质折叠研究的主题，我们的模拟将有助于为解释实验观察提供详细的模型。通过生成可由我们的合作者进行实验测试的假设来验证方法和参数是我们工作的一个关键方面。此外，我们建议继续在DNA修复、结核病药物发现和蛋白质力场开发方面的其他几个项目。