Experimental and calculated small molecule hydration free energies

Solvation Structure and Thermodynamic Mapping

Experimental small molecule hydration free energy dataset

Solvent accessible surface area calculation

Solvent network analysis. Hop is a python package based on MDAnalysis to analyze solvation dynamics.

Solvent Accessible Surface Areas of Biomolecules and their Complexes

Absolute solvation free energy calculations with OpenFF and OpenMM

Parameter files for the GBSA implicit solvation model

Ion solvation free energy with spherical boundary conditions

SI for the article named "Free-energy decomposition of salt effects on the solubilities of small molecules and the role of excluded-volume effects"

SI for the article named "Free-energy decomposition of salt effects on the solubilities of small molecules and the role of excluded-volume effects"

A Neural Network for evaluation of solvation free energy and enthalpy

A Site Density Functional Theory for Water

Load, manipulate and visualise RISM data (from AMBER)

A tool for predicting whether water molecules bound to the surface of a protein are likely to be conserved or displaced in other, independently-solved crystallographic structures of the same protein

SI for Caffeine Solvation in Electrolyte Solutions.

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"

SI for polyethylene glycol solvation in NaCl solutions

Repository of the gromacstutorials webpage

SI for polyethylene glycol solvation in urea solutions