Relative Binding Free Energy Calculations for Ligands with Diverse Scaffolds with the Alchemical Transfer Method
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DOI: 10.1021/acs.jcim.1c01129
Abstract: We present an extension of the alchemical transfer method (ATM) for the estimation of relative binding free energies of molecular complexes applicable to conventional, as well as scaffold-hopping, alchemical transformations. Named ATM-RBFE, the method is… read more here.
Keywords: alchemical transfer; binding free; transfer method; relative binding ... See more keywords