solvation
Here are 17 public repositories matching this topic...
Solvent network analysis. Hop is a python package based on MDAnalysis to analyze solvation dynamics.
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Sep 20, 2018 - Python
Ion solvation free energy with spherical boundary conditions
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Dec 10, 2019 - Python
Parameter files for the GBSA implicit solvation model
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Feb 28, 2021 - Awk
Experimental small molecule hydration free energy dataset
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Mar 29, 2022 - Python
SI for Caffeine Solvation in Electrolyte Solutions.
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May 16, 2022 - Jupyter Notebook
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"
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Aug 23, 2022 - Python
solvent thermodynamics in the binding site
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Aug 25, 2022
Experimental and calculated small molecule hydration free energies
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Oct 14, 2022 - Python
SI for the article named "Free-energy decomposition of salt effects on the solubilities of small molecules and the role of excluded-volume effects"
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Nov 24, 2023 - Jupyter Notebook
SI for the article named "Free-energy decomposition of salt effects on the solubilities of small molecules and the role of excluded-volume effects"
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Nov 24, 2023 - Jupyter Notebook
Absolute solvation free energy calculations with OpenFF and OpenMM
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Jan 16, 2024 - Python
Solvation Structure and Thermodynamic Mapping
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Mar 27, 2024 - Python
Solvent accessible surface area calculation
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Apr 16, 2024 - Fortran
Solvent Accessible Surface Areas of Biomolecules and their Complexes
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May 5, 2024 - C
Repository of the gromacstutorials webpage
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May 29, 2024
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