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    • A package for deriving coarse-grain potentials using MultiState Iterative Boltzmann Inversion (MS-IBI)
      Python
      MIT License
      16001Updated Mar 9, 2026Mar 9, 2026
    • Python
      GNU Lesser General Public License v2.1
      0000Updated Nov 6, 2025Nov 6, 2025
    • Python
      2000Updated Oct 28, 2025Oct 28, 2025
    • Jamel

      Public
      C++
      GNU General Public License v3.0
      0000Updated Aug 15, 2025Aug 15, 2025
    • 0000Updated Jan 3, 2025Jan 3, 2025
    • Script for analysis of single-viral particle fusion event videos. Videos have to be pre-analysed in Fiji Spot Intensity Analysis plugin and the resulting .csv f…
      Jupyter Notebook
      0000Updated Jan 3, 2025Jan 3, 2025
    • MATLAB
      GNU Lesser General Public License v3.0
      0000Updated Nov 2, 2024Nov 2, 2024
    • Individual-based epidemiological modeling for COVID-19
      C
      GNU Lesser General Public License v2.1
      5512Updated Sep 29, 2023Sep 29, 2023
    • brer-md

      Public
      Python package for running bias-resampling ensemble refinement (BRER) simulations.
      Python
      GNU Lesser General Public License v2.1
      01181Updated May 9, 2023May 9, 2023
    • gmxapi

      Public
      (outdated) fork of https://gitlab.com/gromacs/gromacs
      C++
      Other
      1353932Updated Apr 27, 2023Apr 27, 2023
    • Code for generating and predicting coronavirus chimeras
      Python
      GNU General Public License v3.0
      0001Updated Feb 1, 2023Feb 1, 2023
    • mRMR-DEER

      Public
      selection of residues for DEER spectroscopy using mRMR feature selection
      Python
      1000Updated Jan 4, 2023Jan 4, 2023
    • GNU Lesser General Public License v2.1
      0000Updated Oct 22, 2022Oct 22, 2022
    • run_brer

      Public
      Python package for running bias-resampling ensemble refinement (BRER) simulations
      Python
      GNU Lesser General Public License v2.1
      3031Updated Oct 10, 2022Oct 10, 2022
    • C++
      2000Updated Sep 20, 2022Sep 20, 2022
    • Python examples and tutorial material for gmxapi 0.3 on GROMACS 2022
      Jupyter Notebook
      MIT License
      4920Updated Jun 7, 2022Jun 7, 2022
    • Python
      2220Updated Jan 27, 2022Jan 27, 2022
    • Python
      GNU Lesser General Public License v2.1
      0000Updated May 24, 2021May 24, 2021
    • Package for estimating correlation structure in distributional data using MD simulation
      Python
      GNU Lesser General Public License v2.1
      0001Updated Feb 26, 2021Feb 26, 2021
    • Jupyter Notebook
      0000Updated Feb 24, 2021Feb 24, 2021
    • C++
      3015Updated Feb 11, 2021Feb 11, 2021
    • Singularity recipe that can be used to build a container for BRER simulations.
      GNU Lesser General Public License v2.1
      1000Updated Jul 9, 2020Jul 9, 2020
    • Python
      0100Updated Mar 22, 2020Mar 22, 2020
    • C++
      GNU Lesser General Public License v2.1
      0000Updated Mar 5, 2020Mar 5, 2020
    • code corresponding to Zawada et al., 2016
      Python
      GNU Lesser General Public License v2.1
      0000Updated Mar 2, 2020Mar 2, 2020
    • Cellular automaton model for flavivirus membrane fusion
      MATLAB
      GNU Lesser General Public License v2.1
      0000Updated Oct 12, 2019Oct 12, 2019
    • Forked from the canonical GROMACS distribution, this repository supports the latests and greatest features of gmxapi that are not otherwise available.
      C++
      Other
      4111Updated Sep 25, 2019Sep 25, 2019
    • MATLAB
      MIT License
      0000Updated Jul 10, 2019Jul 10, 2019
    • keras extended library
      Python
      MIT License
      9000Updated Feb 19, 2019Feb 19, 2019
    • Modified version of restrained-ensemble simulation from https://pubs.acs.org/doi/abs/10.1021/jp3110369
      C++
      0000Updated Nov 28, 2018Nov 28, 2018
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