most citedRE-EDS Using GAFF Topologies: Application to Relative Hydration Free-Energy Calculations for Large Sets of Molecules

18 citations · 18 across the 1 of their papers we have counts for

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physics.chem-ph2022★ 18 cited

RE-EDS Using GAFF Topologies: Application to Relative Hydration Free-Energy Calculations for Large Sets of Molecules

Salome R. Rieder, Benjamin Ries, Kay Schaller +4

Free-energy differences between pairs of end-states can be estimated based on molecular dynamics (MD) simulations using standard pathway-dependent methods such as thermodynamic int…