An interoperable Python framework for biomolecular simulation.
☆158May 14, 2026Updated this week
Alternatives and similar repositories for biosimspace
Users that are interested in biosimspace are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Sire Molecular Simulations Framework☆67Updated this week
- A tutorials suite for BioSimSpace.☆37Oct 22, 2025Updated 6 months ago
- Automated Adaptive Absolute alchemical Free Energy calculator☆118May 1, 2026Updated 2 weeks ago
- ☆25Jan 16, 2024Updated 2 years ago
- OpenMM-based framework for absolute and relative binding free energy calculations with the Alchemical Transfer Method☆161Updated this week
- 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.
- Notebooks demonstrating how to do simple tasks related to free energy calculations.☆66May 7, 2026Updated last week
- 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
- Code and resources for the EPSRC BioSimSpace project.☆78Sep 1, 2025Updated 8 months ago
- The Open Free Energy toolkit☆286May 2, 2026Updated 2 weeks ago
- Force fields produced by the Open Force Field Initiative☆185Updated this week
- 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 2 months ago
- A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.☆323Jan 7, 2026Updated 4 months ago
- CHARMM and AMBER forcefields for OpenMM (with small molecule support)☆368Apr 27, 2026Updated 3 weeks ago
- Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.☆78Apr 6, 2026Updated last month
- 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.
- ☆50Sep 5, 2024Updated last year
- Protein-Ligand Benchmark Dataset for Free Energy Calculations☆220Jul 29, 2024Updated last year
- the simple alchemistry library☆238Jan 23, 2026Updated 3 months ago
- PDBFixer fixes problems in PDB files☆647Mar 10, 2026Updated 2 months ago
- A comprehensive toolkit for predicting free energies☆60Jan 10, 2025Updated last year
- PROPKA predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.☆355Mar 21, 2026Updated last month
- High level API for using machine learning models in OpenMM simulations☆163Apr 28, 2026Updated 3 weeks ago
- ☆18Jul 29, 2025Updated 9 months ago
- Visual Interactive Analysis of Molecular Dynamics☆320Updated this week
- 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.
- Toolkit for free-energy calculation setup/analysis and biomolecular structure handling☆176Mar 11, 2026Updated 2 months ago
- Python implementation of the multistate Bennett acceptance ratio (MBAR)☆301Feb 12, 2026Updated 3 months ago
- The Open Forcefield Toolkit provides implementations of the SMIRNOFF format, parameterization engine, and other tools. Documentation avai…☆392Updated this week
- Material for the 3rd i-CoMSE Workshop: Methods for Advanced Sampling☆42May 1, 2023Updated 3 years ago
- Reduce - tool for adding and correcting hydrogens in PDB files☆175Jan 5, 2026Updated 4 months ago
- Exploratory work on free energy calculations with GROMACS using "separated topologies" approach (Rocklin et al., 2013).☆28Dec 4, 2024Updated last year
- A Python toolkit for the analyis of lipid membrane simulations☆35Oct 24, 2025Updated 6 months ago
- OpenMM tutorial for the MSBS course☆192Mar 19, 2026Updated 2 months ago
- Sire Molecular Simulations Framework☆97Jul 17, 2023Updated 2 years ago
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- ☆71Jul 19, 2023Updated 2 years ago
- Interaction Fingerprints for protein-ligand complexes and more☆495Updated 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
- Protein-ligand structure prediction☆240Jul 31, 2025Updated 9 months ago
- Protein-protein, protein-peptide and protein-DNA docking framework based on the GSO algorithm☆392Sep 16, 2025Updated 8 months ago
- Protein-Ligand Interaction Profiler - Analyze and visualize non-covalent protein-ligand interactions in PDB files according to 📝 Schake,…☆680Oct 30, 2025Updated 6 months ago
- A Python Package for Protein Dynamics Analysis☆546Mar 9, 2026Updated 2 months ago