solvation

Experimental and calculated small molecule hydration free energies

Solvation Structure and Thermodynamic Mapping

Absolute solvation free energy calculations with OpenFF and OpenMM

Experimental small molecule hydration free energy dataset

The Modular and Open-source Implicit Solvation Toolkit (MOIST): smooth, differentiable molecular cavities, efficient PCMs, pressure (GOSTSHYP) and statistical (RISM) solvation models in modern Fortran with C and Python APIs

Solvent accessible surface area calculation

Solvent Accessible Surface Areas of Biomolecules and their Complexes

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.

Repository of the gromacstutorials webpage

Ion solvation free energy with spherical boundary conditions

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

Parameter files for the GBSA implicit solvation model

A Python toolkit for analyzing molecular and surface electrocatalysts in solvated and ion-rich environments

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 n-hexanol solvation in water and n-octanol

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

Kirkwood-Buff integrals from MD RDFs with finite-size corrections (Ganguly-van der Vegt, Kruger-Vlugt) and KB thermodynamics: preferential binding, activity derivatives, partial molar volumes. Validated against hard spheres.

SI for polyethylene glycol solvation in urea solutions

Reusable solvent-response descriptors for simulation-free hydration prediction across molecular models