Pinned Repositories
icolos_pmx_paper_2022
pka_coupling_2024
data for the paper on resolving pKa of coupled residues, JCC, 2024
pmx
Toolkit for free-energy calculation setup/analysis and biomolecular structure handling
rel_ddG_MerckDataSet_JCIM
Relative free energy calculation data for the Merck protein-ligand set
pmx
Toolkit for free-energy calculation setup/analysis and biomolecular structure handling
IndustryBenchmarks2024
Repository for the 2024 OpenFE industry benchmark efforts
alchemical-analysis
An open tool implementing some recommended practices for analyzing alchemical free energy calculations
g_lomepro
Local membrane property analysis
HDXer
HDXer is a package to compute Hydrogen-Deuterium exchange data from biomolecular simulations, compare to experiment, and perform ensemble refinement to fit a structrual ensemble to the experimental data
IndustryBenchmarks2024
Repository for the 2024 OpenFE industry benchmark efforts
vgapsys's Repositories
vgapsys/alchemical-analysis
An open tool implementing some recommended practices for analyzing alchemical free energy calculations
vgapsys/HDXer
HDXer is a package to compute Hydrogen-Deuterium exchange data from biomolecular simulations, compare to experiment, and perform ensemble refinement to fit a structrual ensemble to the experimental data
vgapsys/g_lomepro
Local membrane property analysis
vgapsys/IndustryBenchmarks2024
Repository for the 2024 OpenFE industry benchmark efforts