Projects
Professionally maintained open-source software for biomolecular simulation — every component a step toward a general predictive biomolecular simulator.
Core frameworks
Our flagship platforms, used across academia and industry.
BioSimSpace
Our flagship framework: a Python layer that makes popular molecular simulation tools interoperable, so a workflow written once can run across different engines.
Sire
A molecular simulation framework providing extensive functionality to manipulate representations of biomolecular systems. It underpins BioSimSpace and provides standalone command-line applications for simulating protein–ligand interactions in pharmaceutical research.
Tools
Focused, open components built to remove specific bottlenecks in biomolecular simulation — each developed through frontier project work and released for anyone to use.
Loch
CUDA-accelerated Grand Canonical Monte Carlo water sampling — placing and sampling water molecules in buried binding sites, where getting the water right often decides whether a prediction is usable.
Ghostly
Handling of dummy (“ghost”) atoms in alchemical free energy calculations — a subtle but critical detail in making free energy predictions reproducible between engines and groups.
SOMD2
Our next-generation alchemical free energy engine, built for GPU-accelerated binding free energy calculations at industrial throughput.
Tutorials suite
Hands-on teaching material for our frameworks and methods, supporting our training, upskilling, and dissemination work with scientific communities.
Need one of these adapted – or something that does not yet exist?
Most of these tools began as a partner's bottleneck. If you have a problem that needs new capability rather than an off-the-shelf answer, that is exactly the work we take on.