IMPLICIT SOLVATION MODELS FOR PROTEINS, NUCLEIC ACIDS & MEMBRANES

University Of Michigan At Ann Arbor, Ann Arbor MI

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Abstract

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