MOLECULAR DYNAMICS SIMULATIONS OF NUCLEIC ACIDS: STRUCTURE, MOTIONS, SOLVATION

核酸的分子动力学模拟：结构、运动、溶剂化

• 批准号: 7723169
• 负责人: DAVID L BEVERIDGE
• 金额: $ 0.05万
• 依托单位: CARNEGIE-MELLON UNIVERSITY
• 依托单位国家: 美国
• 财政年份: 2008
• 资助国家: 美国
• 起止时间: 2008-08-01 至 2009-07-31
• 项目状态: 已结题
• 来源: https://reporter.nih.gov/project-details/7723169
• 关键词: Complex; Computer Retrieval of Information on Scientific Projects Database; Computer Simulation; DNA; DNA Structure; Equilibrium; Free Energy; Funding; Grant; Institution; Joints; Motion; Nucleic Acids; Proteins; RNA; Research; Research Personnel; Resources; Source; System; United States National Institutes of Health; Validation; base; models and simulation; molecular dynamics; molecular modeling; nucleic acid structure

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. Our proposed research involves studies of the dynamical structures of DNA and RNA nucleic acids and their complexes with proteins based on molecular modeling via computer simulation and related theoretical approaches. The overall reliability of molecular modeling and simulation on DNA and RNA systems depends critically on the demonstrable accuracy of the calculated results. Thus, one of the focal points of this research is critical validation and assessment of one of most detailed form of computational modeling, all-atom molecular dynamics (MD) simulation. An additional emphasis in the proposed project period will be the articulation of free energy calculations with MD in order to approach more directly diverse questions about stability and conformational equilibria of nucleic acids structures and their complexes.

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。子项目和 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。 我们提出的研究涉及DNA和RNA核酸及其与蛋白质复合物的动态结构的研究，通过计算机模拟和相关的理论方法，基于分子建模。DNA和RNA系统的分子建模和模拟的整体可靠性关键取决于计算结果的可证明的准确性。因此，本研究的重点之一是关键的验证和评估的最详细的形式之一的计算建模，全原子分子动力学（MD）模拟。在拟议的项目期间的一个额外的重点将是自由能计算与MD的衔接，以接近更直接的不同问题的稳定性和构象平衡的核酸结构及其复合物。