RAPID AND RIGOROUS BINDING AFFINITY COMPUTATION

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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. Current approaches for computing binding affinities (deltaG) require very long simulation. Thus, such methods are not feasible for use in drug design, where virtual screening of compounds is important. The purpose of the proposed project is to investigate novel approaches for deltaG computation, the eventual goal being very fast and accurate estimation of binding affinities. The investigator has a solid background in statistical mechanics and computational molecular biophysics, and has recently published five peer-reviewed papers on novel deltaG methodologies.