Automated Adaptive Absolute alchemical Free Energy calculator
☆121May 1, 2026Updated last month
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…☆223Mar 4, 2026Updated 3 months ago
- A tutorials suite for BioSimSpace.☆37Oct 22, 2025Updated 7 months ago
- Interface to OpenMM for easy setup of molecular dynamic simulations of protein-ligand complexes☆172May 22, 2026Updated 2 weeks ago
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆86Jan 8, 2025Updated last year
- An interoperable Python framework for biomolecular simulation.☆163Jun 1, 2026Updated last week
- 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.
- 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☆297Updated this week
- OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method☆167Updated this week
- ☆84Jul 19, 2023Updated 2 years ago
- Experiments with expanded ensembles to explore chemical space☆199Oct 28, 2025Updated 7 months ago
- Sire Molecular Simulations Framework☆67May 29, 2026Updated last week
- SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…☆18Jun 30, 2025Updated 11 months ago
- High level API for using machine learning models in OpenMM simulations☆171May 27, 2026Updated last week
- A tutorial for Streamlined Alchemical Free Energy Perturbations with NAMD☆16Apr 3, 2026Updated 2 months ago
- 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.
- 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 7 months ago
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆26May 22, 2025Updated last year
- Bayesian Multistate Bennett Acceptance Ratio Method☆16Mar 17, 2026Updated 2 months ago
- Input files and binding free energy values from our benchmark with QuantumBind-RBFE☆16Apr 16, 2025Updated last year
- The OpenMM Cookbook and Tutorials☆57Apr 28, 2026Updated last month
- Free Parametrization for Small Molecules☆65May 25, 2026Updated 2 weeks ago
- Efficient Sampling of PROTAC-Induced Ternary Complexes☆14Jun 3, 2025Updated last year
- Benchmark set for relative free energy calculations.☆121May 22, 2024Updated 2 years 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.
- Gaussian Accelerated Molecular Dynamics (GaMD) is a computational method for both unconstrained enhanced sampling and free energy calcula…☆102Jul 16, 2025Updated 10 months ago
- An Open-Source Molecular Builder and Free Energy Preparation Workflow☆142Nov 10, 2025Updated 6 months ago
- ☆14May 15, 2024Updated 2 years ago
- Multiscale Simulation Tool for Backmapping☆22Mar 13, 2026Updated 2 months ago
- The public versio☆101Jun 26, 2023Updated 2 years ago
- Code for deep learning guided design of dynamic proteins☆33Jul 16, 2024Updated last year
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆65Dec 17, 2025Updated 5 months ago
- Set up relative free energy calculations using a common scaffold☆24Apr 21, 2026Updated last month
- Weighted Ensemble Data Analysis and Plotting☆27Dec 11, 2025Updated 5 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.
- PyAutoFEP: an automated FEP workflow for GROMACS integrating enhanced sampling methods☆211Sep 22, 2023Updated 2 years ago
- Models trained on the SPICE dataset☆10Sep 23, 2022Updated 3 years ago
- ASGARD is a tool that allows via an automated MD workflow to perform MD protein or protein-ligand complex analysis and to generate the co…☆18Jul 11, 2024Updated last year
- Plausibility checks for generated molecule poses.☆381Mar 7, 2026Updated 3 months ago
- repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model☆296Dec 23, 2025Updated 5 months ago
- Lightweight induced fit docking☆22May 22, 2023Updated 3 years ago
- DrugHIVE: Structure-based drug design with a deep hierarchical generative model☆114Oct 31, 2024Updated last year