MCSwell Dataset (thermodynamic Characterization of Binding Site Hydration)

Dataset accompaininig the manuscript "MCSwell: Thermodynamic Characterization of Binding Site Hydration" Water placement set: predicted waters positions using conventional MD, WaterKit and MCSwell Thermodynamic profiling: thermodynamic properties calculated with MCSwell for a subset of the waters characterized with replica exchange thermodynamics integration (RETI) by Barillari et al..