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Dataset
Data sources: ZENODO
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MCSwell Dataset (thermodynamic Characterization of Binding Site Hydration)

Research datakeyboard_double_arrow_right Dataset Under curation enc Publisher:Zenodo
Authors: Forli, Stefano; Bruciaferri, Niccolo; Llanos, Manuel Augusto;

doi: 10.5281/zenodo.21521370

MCSwell Dataset (thermodynamic Characterization of Binding Site Hydration)

Abstract

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..

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