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    40 repositories

    • Closed_GlyR_alpha2

      Public
      This repository contains the files required to repeat Molecular Dynamics simulations of closed GlyR alpha2 homopentamer in a POPC/CHOL membrane as a collaborati…
      0•0•0•0•Updated Apr 20, 2026Apr 20, 2026

    • Gravy

      Public
      GRAph neural network to assign bond Vibrational frequencY
      Python
      •
      GNU General Public License v3.0
      •0•0•0•0•Updated Apr 17, 2026Apr 17, 2026

    • QacA_Structural_2026

      Public
      This repository contains files required to replicate Molecular Dynamics simulations in publication <pending>
      0•0•0•0•Updated Apr 10, 2026Apr 10, 2026

    • MD_run_scripts

      Public
      Standard scripts, MDP files and other documentation for running MD simulations
      Shell
      •
      MIT License
      •0•1•0•0•Updated Feb 27, 2026Feb 27, 2026

    • GlyT2_2024

      Public
      0•0•0•0•Updated Jan 8, 2026Jan 8, 2026

    • Prostate_epithelial_plasma_membranes

      Public
      Molecular Dynamics Simulation Data for healthy, benign hyperplastic, lymph metastatic, bone metastatic and brain metastatic prostate epithelial mebranes.
      Jupyter Notebook
      •
      Other
      •0•0•0•1•Updated Oct 8, 2025Oct 8, 2025

    • BaSCNPs

      Public
      BaSCNP project
      Python
      •0•0•0•0•Updated Oct 1, 2025Oct 1, 2025

    • polyconstruct

      Public
      A Python library for constructing polymer topologies and coordinates
      Python
      •
      Other
      •2•19•18•1•Updated Sep 23, 2025Sep 23, 2025

    • Pneumococcal_cell_membranes

      Public
      Molecular Dynamics simulation files of the Streptococcus pneumoniae cell membrane model under four growth conditions: galatose, glucose, glucose +C16:0, glucose…
      GNU General Public License v3.0
      •0•0•0•0•Updated Sep 17, 2025Sep 17, 2025

    • hoarder

      Public
      A script to automatically convert OMara group simulation datasets into a format suitable for the Australasian Computational and Simulation Commons data reposito…
      molecular-dynamicscomputational-chemistry
      molecular-dynamicscomputational-chemistry
      Shell
      •
      MIT License
      •0•0•0•0•Updated Dec 4, 2024Dec 4, 2024

    • ABCB6

      Public
      MIT License
      •0•0•0•0•Updated Aug 23, 2024Aug 23, 2024

    • Trifunctional_macromolecules_isomerization

      Public
      0•0•0•0•Updated Mar 23, 2024Mar 23, 2024

    • GlyT2_ORG25543

      Public
      0•0•0•0•Updated Feb 8, 2024Feb 8, 2024

    • OCT1_2023

      Public
      0•1•0•0•Updated Sep 20, 2023Sep 20, 2023

    • Hydrazone_Photoswitches

      Public
      0•0•0•0•Updated Sep 6, 2023Sep 6, 2023

    • ABCG2_N436A

      Public
      Shell
      •0•0•0•0•Updated Jun 23, 2023Jun 23, 2023

    • charge_model_study

      Public
      Python
      •
      GNU General Public License v2.0
      •0•0•0•0•Updated Apr 2, 2023Apr 2, 2023

    • single_chain_nanoparticles_materials

      Public
      MIT License
      •0•0•0•0•Updated Mar 7, 2023Mar 7, 2023

    • GlyT2_CHOL

      Public
      0•0•0•0•Updated Nov 10, 2022Nov 10, 2022

    • PsaBC_dynamics

      Public
      Investigating the dynamics of the PsaBC ABC importer
      MIT License
      •1•0•0•0•Updated May 2, 2022May 2, 2022

    • PsaA_metal_ion_FF_comparison

      Public
      Supplementary data for paper on PsaA force-field comparison.
      Jupyter Notebook
      •
      MIT License
      •1•0•0•0•Updated May 1, 2022May 1, 2022

    • ACT-Chlor-MeOH

      Public
      Collaboration with Connal group on ACT in non-polar solvent
      0•0•0•0•Updated Mar 28, 2022Mar 28, 2022

    • psiresp

      Public
      RESP with inter- and intra-molecular constraints in Psi4.
      Python
      •
      GNU Lesser General Public License v3.0
      •8•0•0•0•Updated Mar 27, 2022Mar 27, 2022

    • epithelial_membrane

      Public
      Supplementary data files for "A Computational Model Replicating the Lipid Composition of a Human Epithelial Plasma Membrane "
      MIT License
      •1•1•0•0•Updated Mar 24, 2022Mar 24, 2022

    • TmEnc_Flux

      Public
      MD trajectories and analysis scripts for a forthcoming paper.
      Python
      •2•0•0•0•Updated Mar 24, 2022Mar 24, 2022

    • Abaumanii_MARTINI_membrane

      Public
      Python
      •
      MIT License
      •1•0•0•0•Updated Mar 24, 2022Mar 24, 2022

    • Neuronal_PM_complexity_MARTINI

      Public
      MIT License
      •1•0•0•0•Updated Mar 24, 2022Mar 24, 2022

    • Neuronal_Oxidized_CHOL

      Public
      MIT License
      •0•0•0•0•Updated Mar 2, 2022Mar 2, 2022

    • sushi

      Public
      Computer set-ups, shell environments, installation notes, etc.
      Shell
      •2•3•1•0•Updated Feb 22, 2022Feb 22, 2022

    • Rh_NHCs_NMR

      Public
      Calculating chemical shifts of Rhodium containing analogues of N-heterocyclic carbenes
      BASIC
      •
      MIT License
      •1•0•0•0•Updated Nov 17, 2021Nov 17, 2021
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