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

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。 这个资源项目的目标是开发和测试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，特别是通过考虑将连续介质溶剂模型(其中溶剂和可移动反离子的所有自由度都被移除)应用于核酸的构象问题。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。下一个项目期的主要目标将是进一步探索二价金属离子结合，并将真实的低分辨率RNA和DNA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. This resource project 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.