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    • Python
      0000Updated May 22, 2026May 22, 2026
    • LipoPU

      Public
      The official implementation of LipoPU
      Jupyter Notebook
      0000Updated May 13, 2026May 13, 2026
    • MPID protein force field parameters and example OpenMM simulation scripts
      Python
      0000Updated May 9, 2026May 9, 2026
    • AFLF

      Public
      AlphaFold Latent Flooding: Zero-shot Prediction of Protein Conformational Ensemble
      Python
      Apache License 2.0
      1000Updated Mar 22, 2026Mar 22, 2026
    • The minimum implementation of AFEXplorer for conditioned prediction of protein structures.
      Python
      Apache License 2.0
      0100Updated Mar 22, 2026Mar 22, 2026
    • This repository holds the implementation and simulation inputs scripts as well as some results.
      VHDL
      1300Updated Dec 30, 2025Dec 30, 2025
    • ErePOC

      Public
      Code for ErePOC 2025
      Jupyter Notebook
      3300Updated Dec 17, 2025Dec 17, 2025
    • Intergrates PINN, E3NN and data augmentation for induced dipole prediction
      Python
      0100Updated Sep 11, 2025Sep 11, 2025
    • Python
      52430Updated Jun 16, 2025Jun 16, 2025
    • car_mptp

      Public
      Repo for "Identifying Most Probable Transition Path with Constant Advance Replicas".
      Jupyter Notebook
      GNU Affero General Public License v3.0
      1100Updated Dec 27, 2024Dec 27, 2024
    • car_path

      Public
      Repo for "Constant Advance Replicas Method for Locating Minimum Energy Paths and Transition States"
      Jupyter Notebook
      1100Updated Nov 7, 2024Nov 7, 2024
    • SWIT

      Public
      Python
      MIT License
      51100Updated Jul 1, 2024Jul 1, 2024
    • topoLink

      Public
      Python
      GNU General Public License v3.0
      0500Updated Apr 17, 2024Apr 17, 2024
    • Python
      Apache License 2.0
      41800Updated Oct 30, 2023Oct 30, 2023
    • gcbgcmc

      Public
      A C++ implemention of grid cavity bias GCMC interface with CHARMM.
      C++
      GNU General Public License v3.0
      0000Updated Aug 15, 2023Aug 15, 2023
    • IOMemP

      Public
      Python
      0100Updated Aug 8, 2023Aug 8, 2023
    • EViS

      Public
      EViS: an Enhanced Virtual Screening Approach based on Pocket Ligand Similarity
      GNU General Public License v3.0
      51400Updated Dec 7, 2021Dec 7, 2021
    • SLCFold

      Public
      Python
      GNU General Public License v3.0
      0200Updated Sep 7, 2021Sep 7, 2021
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