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Achievement: StarstruckAchievement: Pull SharkAchievement: Arctic Code Vault Contributor

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samuelmurail/README.md

Hi there 👋, I'm Samuel Murail

🔭 I'm an Associate Professor at Université Paris Cité, My work focuses on the characterization and prediction of protein-peptide interactions by molecular dynamics simulation.

👨‍💻 I am a Python programmer passionate about making open-source bioinformatics tools. I am the leading developer and maintainer of:

🔍 For more details about my work and projects, you can visit my website at.

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  1. gromacs_py gromacs_py Public

    Gromacs_py is a python library allowing a simplified use of the gromacs MD simulation software. Gromacs_py can build topologie based on a pdb file, create the simulation system (box, add water and …

    Python 43 15

  2. docking_py docking_py Public

    Docking_py is a python library allowing a simplified use of the Smina, vina, qvina2 and qvinaw docking software. Docking_py can be easily automatize and scripted.

    Python 56 8

  3. pdb_numpy pdb_numpy Public

    Jupyter Notebook 7 2

  4. af_analysis af_analysis Public

    Analysis of alphafold and colabfold results

    Jupyter Notebook 14 3

  5. SST2 SST2 Public

    SST2 implementation in openmm

    Jupyter Notebook 4