Sire Molecular Simulations Framework
☆97Jul 17, 2023Updated 2 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 7 months ago
- An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.☆201Jul 6, 2023Updated 2 years ago
- An open set of tools for automating tasks relating to small molecules☆70Oct 27, 2021Updated 4 years ago
- Alchemical mutation scoring map☆41Apr 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
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Sire Molecular Simulations Framework☆64Apr 2, 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 9 months ago
- A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.☆319Jan 7, 2026Updated 3 months ago
- ☆72Feb 24, 2026Updated last month
- ☆44Feb 15, 2022Updated 4 years ago
- ☆31Mar 11, 2026Updated 3 weeks ago
- Parameter/topology editor and molecular simulator☆452Updated this week
- HTMD: Programming Environment for Molecular Discovery☆274Mar 27, 2026Updated last week
- A tool for setting up free energy simulations.☆36Oct 20, 2022Updated 3 years ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- An interoperable Python framework for biomolecular simulation.☆152Mar 26, 2026Updated 2 weeks ago
- ☆25Jan 16, 2024Updated 2 years ago
- Python implementation of the multistate Bennett acceptance ratio (MBAR)☆295Feb 12, 2026Updated last month
- 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 simple alchemistry library☆235Jan 23, 2026Updated 2 months ago
- An OpenMM plugin that implements the Alchemical Transfer Potential☆40Apr 27, 2023Updated 2 years ago
- PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.☆345Mar 21, 2026Updated 2 weeks ago
- Experiments with expanded ensembles to explore chemical space☆200Oct 28, 2025Updated 5 months ago
- OpenMM is a toolkit for molecular simulation using high performance GPU code.☆1,835Updated this week
- Wordpress hosting with auto-scaling on Cloudways • AdFully Managed hosting built for WordPress-powered businesses that need reliable, auto-scalable hosting. Cloudways SafeUpdates now available.
- Python script that creates 2D protein-ligand interaction images☆14Apr 23, 2018Updated 7 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 4 years ago
- ☆10May 17, 2021Updated 4 years ago
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆67Apr 16, 2021Updated 4 years ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆75Mar 30, 2026Updated last week
- Codes to use funnel-metadynamics and funnel metadynamics automated protocol☆31Dec 19, 2021Updated 4 years ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆46May 3, 2021Updated 4 years ago
- Extensible Surrogate Potential of Ab initio Learned and Optimized by Message-passing Algorithm 🍹https://arxiv.org/abs/2010.01196☆268Feb 10, 2026Updated last month
- Code for my websites☆23Oct 18, 2023Updated 2 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Models trained on the SPICE dataset☆10Sep 23, 2022Updated 3 years ago
- [WIP] Classical atomistic simulation engine with a focus on user-friendliness and extensibility☆11Aug 8, 2023Updated 2 years ago
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆387Mar 30, 2026Updated last week
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆106Jul 5, 2024Updated last year
- RxDock is a fork of rDock. Note: the latest code is under development. Please do git checkout patched-rdock after clone if you want patch…☆72Aug 23, 2022Updated 3 years ago
- Transferable Double Exponential non-bonded potential for condensed phase simulations of small molecules☆25Feb 4, 2026Updated 2 months ago
- To run metadynamics simulations using openMM (based on Peter Eastman's script)☆13Mar 18, 2019Updated 7 years ago