Do All Paths Lead to Rome? How Reliable is Umbrella Sampling Along a Single Path?
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DOI: 10.1021/acs.jctc.4c00134
Abstract: Molecular dynamics (MD) simulations are widely applied to estimate absolute binding free energies of protein-ligand and protein-protein complexes. A routinely used method for binding free energy calculations with MD is umbrella sampling (US), which calculates… read more here.
Keywords: umbrella sampling; binding free; along single; protein ... See more keywords