Automated Adaptive Absolute alchemical Free Energy calculator
☆134Oct 5, 2026Updated 3 weeks 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:
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆90Jan 8, 2025Updated last year
- 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 7 months ago
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆179Updated this week
- OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method☆174Aug 18, 2026Updated 2 months ago
- The Open Free Energy toolkit☆346Updated this week
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆66Dec 17, 2025Updated 10 months ago
- ☆91Jul 19, 2023Updated 3 years ago
- An interoperable Python framework for biomolecular simulation.☆173Oct 21, 2026Updated last week
- GPU accelerated free-energy perturbation engine☆14Updated this week
- A tutorials suite for BioSimSpace.☆37Oct 22, 2025Updated last year
- The public versio☆116Jun 26, 2023Updated 3 years ago
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆31Sep 27, 2023Updated 3 years ago
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆70Updated this week
- Experiments with expanded ensembles to explore chemical space☆204Oct 28, 2025Updated last year
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- A snakemake-based workflow for FEP and MM(PB/GB)SA calculations with GROMACS☆169May 9, 2026Updated 5 months ago
- Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"☆25Oct 2, 2024Updated 2 years ago
- Interaction Fingerprints for protein-ligand complexes and more☆552Updated this week
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆34Dec 10, 2023Updated 2 years ago
- Fully automated high-throughput MD pipeline☆109Sep 18, 2026Updated last month
- Sire Molecular Simulations Framework☆69Updated this week
- ☆40Jun 10, 2025Updated last year
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆144Nov 10, 2025Updated 11 months ago
- Weighted Ensemble Data Analysis and Plotting☆27Jul 17, 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.
- Python code to run Thermal Titration Molecular Dynamics (TTMD) simulations☆22Feb 25, 2026Updated 8 months ago
- Protein-Ligand Benchmark Dataset for Free Energy Calculations☆244Jul 29, 2024Updated 2 years ago
- High level API for using machine learning models in OpenMM simulations☆185Oct 20, 2026Updated last week
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆215Sep 22, 2023Updated 3 years ago
- ☆41Jun 17, 2026Updated 4 months ago
- CHARMM and AMBER forcefields for OpenMM (with small molecule support)☆382Updated this week
- Parameter Refinement Engine for Smirnoff Training / Optimisation. Train bespoke SMIRNOFF force fields quickly using a machine learning po…☆28Updated this week
- Repository for the 2024 OpenFE industry benchmark efforts☆48Aug 26, 2026Updated 2 months ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆37Sep 1, 2026Updated last month
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Benchmark set for relative free energy calculations.☆123May 22, 2024Updated 2 years ago
- Official Code Repo for LinkLlama☆15Oct 12, 2026Updated 2 weeks ago
- Plausibility checks for generated molecule poses.☆418Oct 3, 2026Updated 3 weeks ago
- Protein-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files according to 📝 Schake,…☆726Jul 3, 2026Updated 3 months ago
- An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculatio…☆154Jan 13, 2026Updated 9 months ago
- Structural analysis tools for OpenFE free energy calculations, built on MDAnalysis.☆22Updated this week
- ☆52Jun 15, 2026Updated 4 months ago