Repositories list

• Charge_Scaling_in_Potassium_Channel_Simulations_paper

  Public
  Force field and structure file used in Charge Scaling in Potassium Channel Simulations: Conductance, Ion Occupancy, Voltage Response, and Selectivity

  Python

  •0•2•0•0•Updated Oct 14, 2024Oct 14, 2024

• Sfilter_Cylinder

  Public
  Potassium Channle Selectivity Filter Counting

  Jupyter Notebook

  •

  MIT License

  •0•1•0•0•Updated Oct 3, 2024Oct 3, 2024

• pmx

  Public
  Toolkit for free-energy calculation setup/analysis and biomolecular structure handling

  Python

  •

  GNU Lesser General Public License v3.0

  •69•133•20•4•Updated Aug 20, 2024Aug 20, 2024

• pka_coupling_2024

  Public
  data for the paper on resolving pKa of coupled residues, JCC, 2024

  Jupyter Notebook

  •0•0•0•0•Updated Mar 13, 2024Mar 13, 2024

• pka_prediction_2023

  Public
  data for https://doi.org/10.1021/acs.jctc.3c00721

  0•0•0•0•Updated Oct 13, 2023Oct 13, 2023

• KPerm

  Public
  Analysis of permeation cycles in MD simulations of potassium channels

  Python

  •

  GNU General Public License v3.0

  •0•2•0•0•Updated Aug 3, 2023Aug 3, 2023

• abs_dG_paper_ChemScience2021

  Public
  structures and data for https://doi.org/10.1039/D1SC03472C

  C++

  •3•6•1•0•Updated Sep 27, 2022Sep 27, 2022

• active_learning_JCTC2022

  Public
  Fata from the alchemy+ML paper in JCTC 2022

  Jupyter Notebook

  •1•0•0•0•Updated Sep 22, 2022Sep 22, 2022

• icolos_pmx_paper_2022

  Public
  1•4•1•0•Updated Sep 14, 2022Sep 14, 2022

• rel_ddG_MerckDataSet_JCIM

  Public
  Relative free energy calculation data for the Merck protein-ligand set

  1•7•1•0•Updated Feb 22, 2022Feb 22, 2022

• pmx-feedstock

  Public
  A conda-smithy repository for pmx.

  Shell

  •

  BSD 3-Clause "New" or "Revised" License

  •0•0•0•0•Updated May 30, 2019May 30, 2019