Pinned Repositories
arsenic
Package for consistent reporting of relative free energy results
data
Data and code behind the articles and graphics at FiveThirtyEight
mdanalysis
MDAnalysis is a Python library to analyze molecular dynamics simulations.
NNPOps
High-performance operations for neural network potentials
propka
PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.
protein-ligand-benchmark
Protein-Ligand Benchmark Dataset for Free Energy Calculations
Gilli08's Repositories
Gilli08/mdanalysis
MDAnalysis is a Python library to analyze molecular dynamics simulations.
Gilli08/NNPOps
High-performance operations for neural network potentials
Gilli08/arsenic
Package for consistent reporting of relative free energy results
Gilli08/protein-ligand-benchmark
Protein-Ligand Benchmark Dataset for Free Energy Calculations
Gilli08/propka
PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.
Gilli08/data
Data and code behind the articles and graphics at FiveThirtyEight