mdanalysis

Here are 3 public repositories matching this topic...

AngelRuizMoreno / Jupyter_Dock

Jupyter Dock is a set of Jupyter Notebooks for performing molecular docking protocols interactively, as well as visualizing, converting file formats and analyzing the results.

cheminformatics protein-structure jupyter-notebook computational-biology protein drug-discovery drug-repurposing rdkit openbabel drug-design mdanalysis autodock ledock molecular-docking autodock-vina py3dmol

Updated Oct 30, 2023
Jupyter Notebook

MDAnalysis / binder-notebook

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Notebooks for interactive use on https://mybinder.org/

binder notebook jupyter-notebook mdanalysis

Updated May 28, 2021
Jupyter Notebook

alec-glisman / Analysis-Polyelectrolyte-Surface-Adsorption

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Data analysis scripts and notebooks for interfacial polyelectrolyte molecular dynamics simulations using Gromacs.

python machine-learning jupyter-notebook molecular-dynamics data-visualization pytorch data-analysis rdkit mdanalysis

Updated Jul 24, 2024
Jupyter Notebook

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