Automated Adaptive Absolute alchemical Free Energy calculator
☆116Feb 9, 2026Updated 2 months ago
Alternatives and similar repositories for a3fe
Users that are interested in a3fe are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy (ABFE) and relative binding free energy (RB…☆222Mar 4, 2026Updated last month
- A tutorials suite for BioSimSpace.☆37Oct 22, 2025Updated 6 months ago
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆168Apr 14, 2026Updated 2 weeks ago
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆85Jan 8, 2025Updated last year
- An interoperable Python framework for biomolecular simulation.☆157Updated this week
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆31Sep 27, 2023Updated 2 years ago
- The Open Free Energy toolkit☆274Updated this week
- OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method☆161Apr 9, 2026Updated 2 weeks ago
- ☆71Jul 19, 2023Updated 2 years ago
- Sire Molecular Simulations Framework☆65Updated this week
- Experiments with expanded ensembles to explore chemical space☆199Oct 28, 2025Updated 6 months ago
- SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…☆18Jun 30, 2025Updated 10 months ago
- High level API for using machine learning models in OpenMM simulations☆162Mar 25, 2026Updated last month
- A tutorial for Streamlined Alchemical Free Energy Perturbations with NAMD☆15Apr 3, 2026Updated 3 weeks ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆34Dec 10, 2023Updated 2 years ago
- Cloud GPU supported NAMD3-based binding free energy difference between two small molecules against the same protein target. This is prob…☆29Nov 2, 2025Updated 5 months ago
- Free Parametrization for Small Molecules☆53Feb 18, 2026Updated 2 months ago
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity