Testimonials
ACEMD allows to perform state-of-the-art molecular dynamics simulations on your own desktop or server equipped with GPUs. It is user-friendly and through its simplicity for standard simulations, it can be customized through the use of a plugin module to be written in C or in combination with PLUMED.
“ACEMD is without any doubt a versatile program that exploit the full potential of MD simulations, using cost-effective hardware solutions, that can be adapted to every Molecular Modeling laboratory needs.”
“Acellera and ACEMD afforded us a straightforward new tool based on its amazing MD engine performance capable to exploit fully the latest GPU hardwares. It can be easily plugged to extra codes for a maximal versatility and no doubts remains on its usefulness for an atomic scale interpretation of biomolecular NMR data and its specific spectroscopic time-scales.”
“ACEMD is an admirable molecular dynamics tool that clearly holds its promises.”
“ACEMD has provided a significant boost in performance, even a single GPU card out performs several hundred CPU-cores. With 10 cards we can easily generate microsecond level sampling in a few days.”
Computer Aided Drug Discovery
PlayMolecule is a virtual environment for computable drug discovery where algorithms, data and computers are integrated to discover new knowledge.

PlayMolecule allows:
- Protein and Small Molecule Preparation
- Library Design and Generation
- Virtual Screening
- Binding Mode Validation (MD)
- Data Storage
- Algorithmic Automation
You can try PlayMolecule for free on your browser by visiting playmolecule.com, no need for registration.
Click here to know more about Play, the flexible selling mechanism that fuels Playmolecule.
Different Apps for Different Problems

Target Preparation and Inspection
- Prepare your protein structure by adding missing hydrogens, determining the right protonation states and optimizing hydrogen bond networks.
- Prepare small molecules for docking or MD.
- Predict and visualize binding sites using deep learning methods.
- View protein-ligand interaction patterns.
(All related apps: SystemBuilder, MembraneBuilder, ProteinPrepare, AcePrep, Parameterize, PlexView, DeepSite)
In-silico assays by molecular simulations
Study the conformational landscape of proteins and ligands using in silico methods.
- Build proteins and protein-ligand systems for simulation.
- Parameterize small molecules using quantum mechanics.
- Run and analyze molecular simulations.
- Determine fragment binding to pockets and cryptic pockets using a library of over 150 moieties.
- Perform in-silico binding and conformational assays to fully characterize protein and protein-ligand binding using accurate physical method.
(All related apps: SimpleRun, CrypticScout, In-silico conformational analysis, In-silico binding assays)

Chemical space exploration
Generate novel small molecules using machine learning models. You can generate new molecules by providing:
(All related apps: Generative, LiGANN, LigDream, PathwayMap)

Virtual screening and affinity predictions
Award-winning docking and binding affinity algorithms.
- Dock small molecules into protein pockets using different protocols: template docking, pharmacophoric restraints or free docking.
- Re-score your docked compounds using pharmacophore overlap or machine learning algorithms.
- Train your own model with your in-house data to then rescore your library of compounds.
(All related apps: AceDock, KDeep, KDeepTrainer, DeltaDelta, Glimpse)

Frontends
There are several ways to interact with PlayMolecule. Choose the one that better fits your needs:

PM-Studio
A powerful 3D viewer to interact and visualize all Acellera applications. Available as a local installation or as a web-app (requires Playmolecule Web Services).

Command line execution
Execute each application from the command line.

Python REST API (PMWS)
Restful interface for managing all application components and running them in parallel on your cluster. Access and execute all applications programmatically using a powerful Python API.

Third-party integrations
PlayMolecule apps can be integrated into Knime, Pipeline pilot, PyMol. Use PyMol as your interface to Acellera’s applications as plugins. Acellera can provide support into integrating our technology into your proprietary system.