Repository of the gromacstutorials webpage
-
Updated
May 29, 2024
Repository of the gromacstutorials webpage
Solvent Accessible Surface Areas of Biomolecules and their Complexes
Solvent accessible surface area calculation
Solvation Structure and Thermodynamic Mapping
Absolute solvation free energy calculations with OpenFF and OpenMM
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"
Experimental and calculated small molecule hydration free energies
solvent thermodynamics in the binding site
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 Caffeine Solvation in Electrolyte Solutions.
Experimental small molecule hydration free energy dataset
Parameter files for the GBSA implicit solvation model
Ion solvation free energy with spherical boundary conditions
Solvent network analysis. Hop is a python package based on MDAnalysis to analyze solvation dynamics.
Add a description, image, and links to the solvation topic page so that developers can more easily learn about it.
To associate your repository with the solvation topic, visit your repo's landing page and select "manage topics."