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@JingHuangLab Huang Lab @ Westlake University

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    18 repositories

    • AFEX-kinome

      Public
      Python
      •0•0•0•0•Updated May 22, 2026May 22, 2026

    • LipoPU

      Public
      The official implementation of LipoPU
      Jupyter Notebook
      •0•0•0•0•Updated May 13, 2026May 13, 2026

    • MPIDProtein

      Public
      MPID protein force field parameters and example OpenMM simulation scripts
      Python
      •0•0•0•0•Updated May 9, 2026May 9, 2026

    • AFLF

      Public
      AlphaFold Latent Flooding: Zero-shot Prediction of Protein Conformational Ensemble
      Python
      •
      Apache License 2.0
      •1•0•0•0•Updated Mar 22, 2026Mar 22, 2026

    • AFEXplorer-min

      Public
      The minimum implementation of AFEXplorer for conditioned prediction of protein structures.
      Python
      •
      Apache License 2.0
      •0•1•0•0•Updated Mar 22, 2026Mar 22, 2026

    • FPGA-MD-code-and-data

      Public
      This repository holds the implementation and simulation inputs scripts as well as some results.
      VHDL
      •1•3•0•0•Updated Dec 30, 2025Dec 30, 2025

    • ErePOC

      Public
      Code for ErePOC 2025
      Jupyter Notebook
      •3•3•0•0•Updated Dec 17, 2025Dec 17, 2025

    • pinn_induced_dipole

      Public
      Intergrates PINN, E3NN and data augmentation for induced dipole prediction
      Python
      •0•1•0•0•Updated Sep 11, 2025Sep 11, 2025

    • openmm_deepmd_plugin

      Public
      Python
      •5•24•3•0•Updated 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
      •1•1•0•0•Updated Dec 27, 2024Dec 27, 2024

    • car_path

      Public
      Repo for "Constant Advance Replicas Method for Locating Minimum Energy Paths and Transition States"
      Jupyter Notebook
      •1•1•0•0•Updated Nov 7, 2024Nov 7, 2024

    • SWIT

      Public
      Python
      •
      MIT License
      •5•11•0•0•Updated Jul 1, 2024Jul 1, 2024

    • topoLink

      Public
      Python
      •
      GNU General Public License v3.0
      •0•5•0•0•Updated Apr 17, 2024Apr 17, 2024

    • AFEXplorer

      Public
      Python
      •
      Apache License 2.0
      •4•18•0•0•Updated 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
      •0•0•0•0•Updated Aug 15, 2023Aug 15, 2023

    • IOMemP

      Public
      Python
      •0•1•0•0•Updated Aug 8, 2023Aug 8, 2023

    • EViS

      Public
      EViS: an Enhanced Virtual Screening Approach based on Pocket Ligand Similarity
      GNU General Public License v3.0
      •5•14•0•0•Updated Dec 7, 2021Dec 7, 2021

    • SLCFold

      Public
      Python
      •
      GNU General Public License v3.0
      •0•2•0•0•Updated Sep 7, 2021Sep 7, 2021
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