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Energy Landscape of Hybrid Restraint Functions Based on NMR Data

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NMR measurements provide various observables (e.g. chemical shifts, dipolar coupling, and bond orientation), from which the protein structures may be predicted. Calculating these observables as a function of molecular geometry, combined with an appropriately weighted atomistic empirical force field will give hybrid potentials. Sampling of such potentials will give conformations that are compatible with the experiments. The efficiency of structure prediction will thus be enhanced by excluding incompatible configuration space. Hybrid potentials are also capable of correcting systematic errors introduced by the underlying empirical force field. The application involves protein E of SARS -CoV-2, sarcolipin, and phospholamban.

This talk is part of the Theory - Chemistry Research Interest Group series.

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