IMPLICIT SOLVATION MODELS FOR PROTEINS, NUCLEIC ACIDS & MEMBRANES

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。 这一核心研究项目旨在开发用于表示水和膜环境的隐含溶剂模型，以探索可溶性蛋白质、核酸和完整的膜蛋白质和多肽的折叠和建模。重点是对广义Born隐式溶剂/隐式膜模型的探索，以及对这些体系中长程分散相互作用的处理的扩展。应用领域包括蛋白质和多肽在水溶液中的折叠，在核磁共振限制条件下的结构优化，膜结合多肽和蛋白质的折叠和结构测定，核酸结构和动力学的表征以及同源模型的开发。

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 core research project is aimed at the development of implicit solvent models for representation of aqueous and membrane environments for the purposes of exploring the folding and modeling of soluble proteins, nucleic acids and integral membrane proteins and peptides. The focus has been in the exploration of generalized Born implicit solvent/implicit membrane models and extensions of the treatment of long-range dispersion interactions in these systems. Applications are directed to the folding of proteins and peptides in aqueous solution, the refinement of structure in the presence of NMR derived restraints, the folding and structure determination of membrane bound peptides and proteins, the characterization of nucleic acid structure and dynamics and the development of homology models