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

该子项目是利用NIH/NCRR资助的中心赠款提供的资源的许多研究子项目之一。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。所列机构为中心机构，不一定为研究者机构。该资源的项目I旨在开发和测试DNA和RNA的简化模型。我们一直在探索核酸中的静电相互作用，特别是通过考虑连续溶剂模型（其中溶剂和移动的抗衡离子的所有自由度被删除）的应用程序在核酸中的构象问题。我们已经表明，第一次，这些有效的溶剂化模型提供了一个令人信服的帐户的DNA和RNA的螺旋和环的结构和相对能量。未来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计划。

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.