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Achievements

Achievement: Pull Sharkx2Achievement: YOLOAchievement: Starstruck

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ESPhoenix/README.md

Hi, I’m Dr. Eugene Shrimpton-Phoenix

--> PDRA in the Wells Wood Lab at Edinburgh University <--

RESEARCH FOCUSES:

  • Computational Protein Design
  • Protein Dynamics and Simulation
  • Enzyme Discovery
  • Machine Learning
  • Creation of Computational Pipelines for design and simulation of proteins

MY KEY REPOS:

  • drMD: Automated pipeline for protein molecular dynamics

  • drDeltaG: Assessment of ligand binding affinity using MD trajectories

  • drFrankenstein: Automated pipeline for the parameterisation of non-canonical amino acids

You can contact me at eshrimpt@ed.ac.uk if you are interested in colaborating or need help using my scripts!

Pinned Loading

  1. pdbUtils pdbUtils Public

    reads protein PDB files into Pandas dataframes, writes back to PDB files

    Python 4

  2. coFeatures coFeatures Public

    Cofactor-dependent feature generation for protiens

    Python 1

  3. multiCaveFeatures multiCaveFeatures Public

    core, exterior, pocket regions - feature generation, one per pocket

    Python 1

  4. pocketDock pocketDock Public

    Modified Vina docking procedure, with pocket detection - fully automated

    Python 1

  5. voidDock voidDock Public

    docking protocol using fpocket, mutates all pocket residues to Alanine

    Python 1 1