MODEL BUILDING & SIMULATION OF DNA & RNA AT MULTIPLE LENGTH SCALES

建筑模型

• 批准号: 7358846
• 负责人: David A Case
• 金额: $ 8.29万
• 依托单位: SCRIPPS RESEARCH INSTITUTE, THE
• 依托单位国家: 美国
• 财政年份: 2006
• 资助国家: 美国
• 起止时间: 2006-09-01 至 2007-08-31
• 项目状态: 已结题
• 来源: https://reporter.nih.gov/project-details/7358846
• 关键词: MODEL; BUILDING; SIMULATION; DNA; RNA

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. Project I of the resource is targeted at development and testing of reduced models for DNA and RNA. We have been exploring electrostatic interactions in nucleic acids, specifically by considering the application of continuum solvent models (where all the degrees of freedom of the solvent and mobile counterions are removed) to conformational problems in nucleic acids. We have shown, for the first time, that these effective solvation models provide a convincing account of structures and relative energies of DNA and RNA helices and loops. Key goals for the coming project period will be to further explore divalent metal-ion binding and to incorporate realistic low-resolution models for RNA and DNA into the CHARMM and Amber programs.

该子项目是利用 NIH/NCRR 资助的中心拨款提供的资源的众多研究子项目之一。子项目和研究者 (PI) 可能已从另一个 NIH 来源获得主要资金，因此可以在其他 CRISP 条目中出现。列出的机构是中心的机构，不一定是研究者的机构。该资源的项目 I 旨在开发和测试 DNA 和 RNA 简化模型。我们一直在探索核酸中的静电相互作用，特别是考虑连续溶剂模型（其中溶剂和移动抗衡离子的所有自由度均被去除）在核酸构象问题中的应用。我们首次证明，这些有效的溶剂化模型对 DNA 和 RNA 螺旋和环的结构和相对能量提供了令人信服的解释。下一个项目期间的主要目标将是进一步探索二价金属离子结合，并将 RNA 和 DNA 的现实低分辨率模型纳入 CHARMM 和 Amber 项目。