10.18419/darus-2104Markthaler, DanielDanielMarkthaler0000-0003-3281-436XUniversität StuttgartHansen, NielsNielsHansen0000-0003-4366-6120Universität StuttgartSupplementary material for 'Umbrella sampling and double decoupling data for methanol binding to Candida antarctica lipase B'DaRUS2021ChemistryPhysicsMolecular Dynamics SimulationFree EnergyPotential of Mean ForceHansen, NielsNielsHansenUniversität Stuttgart2021-11-052021-11-2510.1016/j.dib.2021.1076183056295663584783application/x-gzipapplication/x-gzip1.0CC BY 4.0This dataset contains all relevant simulation input files (topologies, coordinates, simulation parameters), generated simulation output (final configurations, time series of collective variables) together with scripts used for set-up and analysis of the umbrella sampling and double decoupling simulations.DFGEXC 2075 - 390740016