PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.
☆367Jul 14, 2026Updated 2 weeks ago
Alternatives and similar repositories for propka
Users that are interested in propka are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- PDBFixer fixes problems in PDB files☆666Mar 10, 2026Updated 4 months ago
- pKa estimates for proteins using an ensemble approach☆31Updated this week
- CHARMM and AMBER forcefields for OpenMM (with small molecule support)☆377Jul 13, 2026Updated 2 weeks ago
- Interaction Fingerprints for protein-ligand complexes and more☆515Updated this week
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆68Mar 29, 2026Updated 3 months ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- An open library for the analysis of molecular dynamics trajectories☆725Updated this week
- PDB2PQR - determining titration states, adding missing atoms, and assigning charges/radii to biomolecules.☆173Apr 26, 2026Updated 3 months ago
- Protein-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files according to 📝 Schake,…☆706Jul 3, 2026Updated 3 weeks ago
- The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…☆226Mar 4, 2026Updated 4 months ago
- fpocket is a very fast open source protein pocket detection algorithm based on Voronoi tessellation. The platform is suited for the scien…☆492Mar 9, 2026Updated 4 months ago
- Parameter/topology editor and molecular simulator☆452Jul 1, 2026Updated 3 weeks ago
- The Open Free Energy toolkit☆312Updated this week
- Protein-protein, protein-peptide and protein-DNA docking framework based on the GSO algorithm☆403Jul 14, 2026Updated 2 weeks ago
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆180Mar 11, 2026Updated 4 months ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Experiments with expanded ensembles to explore chemical space☆203Oct 28, 2025Updated 9 months ago
- A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.☆335Jan 7, 2026Updated 6 months ago
- MoleculeKit: Your favorite molecule manipulation kit☆237Updated this week
- Automated Adaptive Absolute alchemical Free Energy calculator☆123Jul 21, 2026Updated last week
- Python interface of cpptraj☆191Mar 6, 2026Updated 4 months ago
- HTMD: Programming Environment for Molecular Discovery☆275Updated this week
- C-library for calculating Solvent Accessible Surface Areas☆200May 31, 2026Updated last month
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆404Updated this week
- the simple alchemistry library