Modelling flexible protein-ligand binding in p38α MAP kinase using the QUBE force field.
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DOI: 10.1039/c9cc08574b
Abstract: The quantum mechanical bespoke (QUBE) force field is used to retrospectively calculate the relative binding free energies of a series of 17 flexible inhibitors of p38α MAP kinase. The size and flexibility of the chosen… read more here.
Keywords: force field; qube force; p38 map; force ... See more keywords