QligFEP: an automated workflow for small molecule free energy calculations in Q
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DOI: 10.1186/s13321-019-0348-5
Abstract: The process of ligand binding to a biological target can be represented as the equilibrium between the relevant solvated and bound states of the ligand. This which is the basis of structure-based, rigorous methods such… read more here.
Keywords: topology; workflow small; qligfep automated; automated workflow ... See more keywords