Assessing the effect of forcefield parameter sets on the accuracy of relative binding free energy calculations
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DOI: 10.3389/fmolb.2022.972162
Abstract: Software for accurate prediction of protein-ligand binding affinity can be a key enabling tool for small molecule drug discovery. Free energy perturbation (FEP) is a computational technique that can be used to compute binding affinity… read more here.
Keywords: assessing effect; energy; free energy; effect forcefield ... See more keywords