Sire Molecular Simulations Framework
☆98Jul 17, 2023Updated 3 years ago
Alternatives and similar repositories for Sire
Users that are interested in Sire are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Code and resources for the EPSRC BioSimSpace project.☆78Sep 1, 2025Updated 11 months ago
- An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.☆203Jul 6, 2023Updated 3 years ago
- An open set of tools for automating tasks relating to small molecules☆69Oct 27, 2021Updated 4 years ago
- Alchemical mutation scoring map☆42Apr 7, 2022Updated 4 years ago
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆34Dec 10, 2023Updated 2 years ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…☆18Jun 30, 2025Updated last year
- Sire Molecular Simulations Framework☆67Updated this week
- ☆75Apr 15, 2026Updated 3 months ago
- A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.☆336Jan 7, 2026Updated 7 months ago
- ☆44Feb 15, 2022Updated 4 years ago
- ☆31Jul 8, 2026Updated last month
- HTMD: Programming Environment for Molecular Discovery☆276Updated this week
- A tool for setting up free energy simulations.☆37Oct 20, 2022Updated 3 years ago
- Parameter/topology editor and molecular simulator☆452Jul 1, 2026Updated last month
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- ☆10May 17, 2021Updated 5 years ago
- Python implementation of the multistate Bennett acceptance ratio (MBAR)☆313Feb 12, 2026Updated 5 months ago
- ☆24Jan 16, 2024Updated 2 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 2 years ago
- PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.☆370Jul 31, 2026Updated last week
- the simple alchemistry library☆241Jun 1, 2026Updated 2 months ago
- An OpenMM plugin that implements the Alchemical Transfer Potential☆40Apr 27, 2023Updated 3 years ago
- OpenMM is a toolkit for molecular simulation using high performance GPU code.☆1,945Updated this week
- Experiments with expanded ensembles to explore chemical space☆203Oct 28, 2025Updated 9 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.
- Codes to use funnel-metadynamics and funnel metadynamics automated protocol☆31Dec 19, 2021Updated 4 years ago
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆69Apr 16, 2021Updated 5 years ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆82Jul 6, 2026Updated last month
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆47May 3, 2021Updated 5 years ago
- Python script that creates 2D protein-ligand interaction images☆13Apr 23, 2018Updated 8 years ago
- FragPELE, a new tool for in silico hit-to-lead drug design, capable of growing a fragment into a core while exploring the protein-ligand …☆38Aug 6, 2021Updated 5 years ago
- An interoperable Python framework for biomolecular simulation.☆167Updated this week
- Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196☆276Apr 16, 2026Updated 3 months ago
- Q6 Repository -- EVB, FEP and LIE simulator.☆35Nov 7, 2023Updated 2 years 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.
- An open library for the analysis of molecular dynamics trajectories☆727Updated this week
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆47Jan 27, 2022Updated 4 years ago
- Code for my websites☆23Oct 18, 2023Updated 2 years ago
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆68Jul 7, 2026Updated last month
- Automated Adaptive Absolute alchemical Free Energy calculator☆123Jul 28, 2026Updated last week
- Models trained on the SPICE dataset☆10Sep 23, 2022Updated 3 years ago
- Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling☆34Jul 31, 2026Updated last week