Experimental and calculated small molecule hydration free energies
Solvation Structure and Thermodynamic Mapping
Experimental small molecule hydration free energy dataset
Absolute solvation free energy calculations with OpenFF and OpenMM
Solvent network analysis. Hop is a python package based on MDAnalysis to analyze solvation dynamics.
Flexible solvation benchmark and analysis tool for evaluating (implicit) solvation models on the large and conformationally flexible molecules.
Ion solvation free energy with spherical boundary conditions
Python and Shell scripts related to the plots on the manuscript- Influence of Van der Waals Interactions on the Solvation Energies of Adsorbates at Pt-Based Electrocatalysts"
Flare GIST : hydration sites analysis and its application in structure-based design
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