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Protein Force Field Developments: Explicit and Implicit Strategies

University of California, Irvine

Atomistic simulations of biomolecules provide a detailed view of structure and dynamics that complement experiments. Increased conformational sampling, enabled by new algorithms and growth in computer power, now allows a much broader range of events to be observed, providing critical insights, largely inaccessible to experiments, such as characterization of the unfolded state or the transiently populated intermediates that occur during complex binding and recognition events. The Amber force field consortium have made significant inroads towards accurately representing the energetic surfaces relevant to both the native and non-native states of proteins and nucleic acids. In this talk, I will provide an overview of our latest efforts in protein force field and solvent model developments, in both atomistic and continuum representations that are widely used in bimolecular simulations.