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Search results for protein mdanalysis

5 search results found

Interaction Fingerprints for protein-ligand complexes and more

Jupyter_dock ⭐ 215

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.

Propkatraj ⭐ 23

pKa estimates for proteins using an ensemble approach

Md Alaninedipeptide ⭐ 11

Molecular Dynamics Simulation of Alanine Dipeptide and Dihedral Angle Analysis

Rotamerconvolvemd ⭐ 6

Analysis of molecular dynamics trajectories or conformational ensembles in terms of spin-label distances as probed in double electron-electron resonance (DEER) experiments.

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