Popular repositories Loading

1. pmx pmx Public

   Forked from dseeliger/pmx

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

   Python 133 49

2. rel_ddG_MerckDataSet_JCIM rel_ddG_MerckDataSet_JCIM Public

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

   7 1

3. abs_dG_paper_ChemScience2021 abs_dG_paper_ChemScience2021 Public

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

   C++ 6 3

4. icolos_pmx_paper_2022 icolos_pmx_paper_2022 Public

   4 1

5. KPerm KPerm Public

   Analysis of permeation cycles in MD simulations of potassium channels

   Python 2

6. Charge_Scaling_in_Potassium_Channel_Simulations_paper 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 2