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.

该副本是利用众多研究子项目之一 由NIH/NCRR资助的中心赠款提供的资源。子弹和 调查员（PI）可能已经从其他NIH来源获得了主要资金， 因此可以在其他清晰的条目中代表。列出的机构是 对于中心，这不一定是调查员的机构。 我们建议继续对具有不同二级结构基序和不同程度拓扑复杂性的几种模型多肽的折叠行为进行计算研究。我们寻求了解蛋白质折叠中早期事件的性质，以及折叠和稳定性不仅与天然结构中的特定相互作用有关，还与展开的合奏的组成相关。小型，快速折叠的系统已成为有关蛋白质折叠的最新研究的主题，我们的模拟将有助于提供详细的模型来解释实验观察结果。通过生成我们的合作者可以在实验上测试的假设来验证方法和参数是我们工作的关键方面。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发展中继续其他几个项目。