EXPLORATION OF COARSE-GRAIN PROTEIN SIMULATION USING FINE-GRAIN METHODS

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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. Based on the simulated annealing structure determination methods (OOPS) of A. Colubri et. al., we are analyzing those structures which are part of the approach to folding. By propagating these structures using langevin dynamics we can determine which structures tend to proceed to fold. By comparing the structures of folding and non-folding trajectories we will be able to distinguish critical structural motifs to the folding process. We will begin by simulating Trp-Cage, but hope to simulate protein G and other larger structures as well.