solvation

There are 0 repository under solvation topic.

• MobleyLab / FreeSolv

  Experimental and calculated small molecule hydration free energies

  calculated-valuesdatabaseexperimental-dataexperimental-valuesfree-energieshydrationpythonsolvation
  Language:Python 94

• KurtzmanLab / SSTMap

  Solvation Structure and Thermodynamic Mapping

  thermodynamicssolvation-structuresolvation
  Language:Python 37

• MobleyLab / GuthrieSolv

  Experimental small molecule hydration free energy dataset

  databaseexperimental-dataexperimental-valuesfree-energieshydrationsolvationwater
  Language:Python 30

• Fraternalilab / POPScomp

  Solvent Accessible Surface Areas of Biomolecules and their Complexes

  proteindnarnastructurecomplexsolvent-accessible-surface-areabiomoleculesolvation
  Language:C 15

• grimme-lab / numsa

  Solvent accessible surface area calculation

  solvationcomputational-chemistryquadrature
  Language:Fortran 13

• Becksteinlab / hop

  Solvent network analysis. Hop is a python package based on MDAnalysis to analyze solvation dynamics.

  pythonmolecular-dynamicsmdanalysiswatersolvationscience
  Language:Python 12

• SimonBoothroyd / absolv

  Absolute solvation free energy calculations with OpenFF and OpenMM

  openmmopenfffree-energyalchemicalnon-equilibriumsolvationhydration
  Language:Python 12

• gromacstutorials / gromacstutorials.github.io

  Repository of the gromacstutorials webpage

  basicsbeginnerbulkcourseeasygromacsmolecular-dynamicsmolecular-dynamics-simulationpmfpolymerpythonsimulationsolvationstep-by-steptutorial
  8

• jeff231li / ion_solvation_openmm

  Ion solvation free energy with spherical boundary conditions

  hydrationsolvationfree-energies
  Language:Python 4

• 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

  solvationwater
  Language:C 4

• grimme-lab / gbsa-parameters

  Parameter files for the GBSA implicit solvation model

  solvationtight-bindingdftbdftbplus
  Language:Awk 2

• 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"

  compchemcomputational-chemistryelectrocatalystspythonsolvationdensity-functional-theoryplatinumnear-surface-alloys
  Language:Python 0

• SHervoe-Hansen / Caffeine_solubility

  SI for Caffeine Solvation in Electrolyte Solutions.

  molecular-dynamicschemistryfree-energy-calculationssolvationpython
  Language:Jupyter Notebook 0

• 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"

  chemistryfree-energy-calculationsmolecular-dynamicspythonsolvationjupyter-notebook
  Language:Jupyter Notebook 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"

  chemistryfree-energy-calculationsjupyter-notebookmolecular-dynamicspythonsolvation
  Language:Jupyter Notebook 0

• gkxiao / waters

  solvent thermodynamics in the binding site

  caddwatersbddsolvationsolvation-dynamics

• jc32173 / RISM_grids

  Load, manipulate and visualise RISM data (from AMBER)

  amberrismsolvation
  Language:HTML