MODELING STUDIES OF BIOMOLECULAR SYSTEMS AND NANOMATERIALS

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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. We request 1,997,600 SUs in a number of platforms at NCSA, PSC and SDSC to do simulations in systems of nano and biological interest. We have divided this proposal into four different individual projects. I. Computation of FRET efficiencies in biological molecules. II. Studies in Chagass disease related protein structure and mechanisms. III. Advanced QM/MM Sampling. IV. Ruthenium-based molecular wires.