AI co-scientist
PlayMolecule® AI
Uses program context to plan calculations, integrate their evidence and recommend what to do next.
For a scientist with judgement and no infrastructure.
Explore PlayMolecule AIComputational drug discovery
Which molecules should you make next?
PlayMolecule AI plans what to run and interprets the result. QuantumBind Lab executes the molecular physics. ACEMD Toolkit supplies the Python simulation ecosystem underneath.
01 The stack
Three layers, one molecular decision.
Choose the layer your team needs: decision, execution or simulation.
Execution layer for agents
QuantumBind® Lab
QuantumBind Lab brings Acellera's molecular physics applications together behind one code interface. Its tools execute; its skills encode the operating know-how.
For an organisation building its own discovery agents or interface.
Explore QuantumBind LabSimulation ecosystem
ACEMD® Toolkit
The Python ecosystem for building, running and analysing molecular simulations, including ACEMD, HTMD, TorchMD and related components.
For a team that already knows which simulations it wants.
Explore ACEMD Toolkit02 The technology
Engines, models, tools and skills your team can name.
Simulation engines
ACEMD · OpenMM · TorchMD · enhanced sampling through PLUMED
Python systems and workflows
HTMD · MoleculeKit · system preparation · trajectory analysis
Machine learned physics
AceFF force fields · TensorNet2 · TorchMD-Net · AMARO coarse grained models · mdCATH
Execution tools and skills
QuantumBind-RBFE · SystemBuilder · AceGraft · AcePockets · AceMoiety · AcePka · ClipSearch · ADMET model suite
20 years
of experience
18,000+
researchers have used Acellera software
Over 100
scientific papers
ISO 27001
certified information security management
03 Published work
Methods are judged in public.
Selected peer reviewed examples from the research behind the stack.
04 What backs each decision
Evidence at the point you need it.
Is this structure ready to compute on?
HTMD, SystemBuilder, AcePockets and AcePka prepare systems and inspect structures before a calculation begins.
Product output and publications →Where should we look for hits?
Program-by-program hit discovery evidence, including compounds tested, confirmed hits and reported status.
Review the pipeline →Which analogue should we make next?
QuantumBind-RBFE, run as a bounded study on your series with agreed metrics. The software version, parameters and inputs are recorded.
Benchmark your series →Membranes, GPCR dynamics, cryptic pockets?
The ACEMD Toolkit, molecular dynamics method work and published research.
Toolkit and documentation →Trusted by
Contact
Benchmark the decision that matters now.
Bring a live series, available structures and the decision your team needs to make. We will define a bounded study on your compounds before you make a larger commitment.