solvation
There are 20 repositories under solvation topic.
MobleyLab/FreeSolv
Experimental and calculated small molecule hydration free energies
KurtzmanLab/SSTMap
Solvation Structure and Thermodynamic Mapping
MobleyLab/GuthrieSolv
Experimental small molecule hydration free energy dataset
SimonBoothroyd/absolv
Absolute solvation free energy calculations with OpenFF and OpenMM
Fraternalilab/POPScomp
Solvent Accessible Surface Areas of Biomolecules and their Complexes
Becksteinlab/hop
Solvent network analysis. Hop is a python package based on MDAnalysis to analyze solvation dynamics.
grimme-lab/numsa
Solvent accessible surface area calculation
gromacstutorials/gromacstutorials.github.io
Repository of the gromacstutorials webpage
jeff231li/ion_solvation_openmm
Ion solvation free energy with spherical boundary conditions
psa-lab/Consolv
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
grimme-lab/gbsa-parameters
Parameter files for the GBSA implicit solvation model
SHervoe-Hansen/PEO_solubility_in_urea
SI for polyethylene glycol solvation in urea solutions
SHervoe-Hansen/SI-Cavity-Formation
SI for the article named "Free-energy decomposition of salt effects on the solubilities of small molecules and the role of excluded-volume effects"
SHervoe-Hansen/SI-Excluded-Volume-Formation
SI for the article named "Free-energy decomposition of salt effects on the solubilities of small molecules and the role of excluded-volume effects"
jc32173/RISM_grids
Load, manipulate and visualise RISM data (from AMBER)
lauragranmar/SolvationEnergies-NSAlloys-vdW
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"
SHervoe-Hansen/Caffeine_solubility
SI for Caffeine Solvation in Electrolyte Solutions.
SHervoe-Hansen/PEO_solubility_in_NaCl
SI for polyethylene glycol solvation in NaCl solutions
gkxiao/waters
solvent thermodynamics in the binding site
vyboishchikov/ESE-DeltaH-DNN
A Neural Network for evaluation of solvation free energy and enthalpy