PopShift: A Thermodynamically Sound Approach to Estimate Binding Free Energies by Accounting for Ligand-Induced Population Shifts from a Ligand-Free Markov State Model
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DOI: 10.1021/acs.jctc.3c00870
Abstract: Obtaining accurate binding free energies from in silico screens has been a long-standing goal for the computational chemistry community. However, accuracy and computational cost are at odds with one another, limiting the utility of methods… read more here.
Keywords: binding free; free energies; popshift; ligand ... See more keywords