GitHub topics: solvation
gromacstutorials/gromacstutorials.github.io
Repository of the gromacstutorials webpage
Size: 175 MB - Last synced at: about 2 months ago - Pushed at: about 2 months ago - Stars: 11 - Forks: 1
grimme-lab/numsa
Solvent accessible surface area calculation
Language: Fortran - Size: 108 KB - Last synced at: 21 days ago - Pushed at: 6 months ago - Stars: 18 - Forks: 8
gkxiao/waters
Flare GIST : hydration sites analysis and its application in structure-based design
Language: Python - Size: 18.1 MB - Last synced at: 3 months ago - Pushed at: 3 months ago - Stars: 0 - Forks: 0
MobleyLab/FreeSolv
Experimental and calculated small molecule hydration free energies
Language: Python - Size: 208 MB - Last synced at: 4 months ago - Pushed at: almost 3 years ago - Stars: 116 - Forks: 54
SHervoe-Hansen/PEO_solubility_in_urea
SI for polyethylene glycol solvation in urea solutions
Language: Jupyter Notebook - Size: 602 MB - Last synced at: 6 months ago - Pushed at: 7 months ago - Stars: 1 - Forks: 0
SHervoe-Hansen/Octanol-Water_partitioning
SI for n-hexanol solvation in water and n-octanol
Language: Jupyter Notebook - Size: 2.36 GB - Last synced at: 6 months ago - Pushed at: 8 months ago - Stars: 1 - Forks: 0
SHervoe-Hansen/PEO_solubility_in_NaCl
SI for polyethylene glycol solvation in NaCl solutions
Language: Fortran - Size: 1.98 GB - Last synced at: 6 months ago - Pushed at: 8 months ago - Stars: 0 - Forks: 0
Fraternalilab/POPScomp
Solvent Accessible Surface Areas of Biomolecules and their Complexes
Language: C - Size: 5.97 MB - Last synced at: 8 months ago - Pushed at: 8 months ago - Stars: 15 - Forks: 4
vyboishchikov/ESE-DeltaH-DNN
A Neural Network for evaluation of solvation free energy and enthalpy
Size: 2.04 MB - Last synced at: 9 months ago - Pushed at: 9 months ago - Stars: 0 - Forks: 0
UniDFT/site-cDFT
A Site Density Functional Theory for Water
Language: Fortran - Size: 930 KB - Last synced at: 12 months ago - Pushed at: 12 months ago - Stars: 0 - Forks: 0
Becksteinlab/hop
Solvent network analysis. Hop is a python package based on MDAnalysis to analyze solvation dynamics.
Language: Python - Size: 16.9 MB - Last synced at: 5 months ago - Pushed at: almost 7 years ago - Stars: 14 - Forks: 5
jeff231li/ion_solvation_openmm
Ion solvation free energy with spherical boundary conditions
Language: Python - Size: 16.3 MB - Last synced at: 5 months ago - Pushed at: over 5 years ago - Stars: 5 - Forks: 1
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"
Language: Jupyter Notebook - Size: 2.59 GB - Last synced at: about 2 months ago - Pushed at: almost 2 years ago - Stars: 1 - Forks: 0
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"
Language: Jupyter Notebook - Size: 1.92 GB - Last synced at: about 2 months ago - Pushed at: almost 2 years ago - Stars: 1 - Forks: 0
grimme-lab/gbsa-parameters
Parameter files for the GBSA implicit solvation model
Language: Awk - Size: 63.5 KB - Last synced at: 2 months ago - Pushed at: over 4 years ago - Stars: 3 - Forks: 1
KurtzmanLab/SSTMap
Solvation Structure and Thermodynamic Mapping
Language: Python - Size: 84.3 MB - Last synced at: over 1 year ago - Pushed at: over 1 year ago - Stars: 36 - Forks: 23
SimonBoothroyd/absolv
Absolute solvation free energy calculations with OpenFF and OpenMM
Language: Python - Size: 3.76 MB - Last synced at: over 1 year ago - Pushed at: over 1 year ago - Stars: 11 - Forks: 2
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
Language: C - Size: 160 KB - Last synced at: over 1 year ago - Pushed at: over 7 years ago - Stars: 4 - Forks: 0
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"
Language: Python - Size: 131 MB - Last synced at: over 2 years ago - Pushed at: about 3 years ago - Stars: 0 - Forks: 0
SHervoe-Hansen/Caffeine_solubility
SI for Caffeine Solvation in Electrolyte Solutions.
Language: Jupyter Notebook - Size: 1.6 GB - Last synced at: 6 months ago - Pushed at: over 3 years ago - Stars: 0 - Forks: 0
MobleyLab/GuthrieSolv
Experimental small molecule hydration free energy dataset
Language: Python - Size: 4.33 MB - Last synced at: over 1 year ago - Pushed at: over 3 years ago - Stars: 30 - Forks: 9