Repositories list

• GlyT2_2024

  Public
  0•0•0•0•Updated Dec 20, 2024Dec 20, 2024

• polyconstruct

  Public
  Python library for constructing polymer toplogies

  Jupyter Notebook

  •

  Other

  •1•1•0•3•Updated Dec 16, 2024Dec 16, 2024

• hoarder

  Public
  A script to automatically convert OMara group simulation datasets into a format suitable for the Australasian Computational and Simulation Commons data repository

  molecular-dynamicscomputational-chemistry

  Shell

  •

  MIT License

  •0•0•0•0•Updated Dec 4, 2024Dec 4, 2024

• MD_run_scripts

  Public
  Standard scripts, MDP files and other documentation for running MD simulations

  Python

  •

  MIT License

  •0•0•0•0•Updated Sep 6, 2024Sep 6, 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•0•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

• omaralab.github.io

  Public
  Omaralab.com website

  HTML

  •0•0•0•0•Updated May 24, 2021May 24, 2021

• MtrD_Protonation

  Public
  MIT License

  •0•1•0•0•Updated May 24, 2021May 24, 2021

• lipyds

  Public
  Python

  •

  GNU Lesser General Public License v3.0

  •7•0•0•0•Updated May 7, 2021May 7, 2021

• SLC6_lipid_fingerprints

  Public
  Python

  •

  MIT License

  •1•1•1•0•Updated Apr 28, 2021Apr 28, 2021

• Pgp_forcefields

  Public
  Python

  •

  MIT License

  •0•2•0•0•Updated Apr 20, 2021Apr 20, 2021

• GlyT2_SAR

  Public
  MIT License

  •0•0•0•0•Updated Mar 4, 2021Mar 4, 2021