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. Many biological molecules are flexible in solution as assessed by nuclear magnetic resonance (NMR). As a part of our continuing effort to develop computational methods to elucidate molecular conformers based on NMR data, we have proposed a new approach: a multiple-conformer ('multiple-copy') refinement with simultaneous determination of each conformer's population. The implementation of this approach is based on combination of two programs, miniCarlo and PDQPRO. miniCarlo performs energy minimization and Metropolis Monte Carlo simulations for nucleic acids. PDQPRO determines the optimal probability distribution for a predefined pool of potential conformers by finding the best fit between calculated and experimental NMR parameters. The Chimera package developed within the RBVI has been used extensively for graphical representation and analysis of the structural ensembles generated by this project.
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