Enhance your drug discovery workflow with Molecular Dynamics and Machine Learning.

HTMD is a Python environment to handle molecules, prepare, run and analyze MD simulations. More

ACEMD is a production MD software optimized to run on GPUs, speeding up MD simulation. More

PlayMolecule is a repository of best-in-kind applications regarding molecular predictors and tools for modeling. More

Acellera's research and applications on ML. More

Computing infrastructure

Run simulations locally using MetroCubo or in the Amazon cloud via AceCloud.

Metrocubo provides a small GPU based supercomputer in a desktop suitable size. More

AceCloud allows you to run MD simulations easily on Amazon cloud (AWS). More


Consultancy services to solve the most challenging computer based drug discovery problems

Obtain up to a millisecond of molecular dynamics (MD) data for your system from our team of experts. More

Obtain binding poses, kinetics, binding affinities and binding pathways for your compounds of choice. More


These are some comments from our clients.

  • 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.

    P. K. Agarwal, Ph.D., ORNL
  • ACEMD is an admirable molecular dynamics tool that clearly holds its promises.

    L. Gauthier, Ph.D., Sanofi
  • My impression is good since the beginning, in a workstation with 4 GPUs we have the power of a small supercomputer.

    M. Ceccarelli, Ph.D., University of Cagliari
  • The combination between ACEMD and a single GTX-780 helped us to understand discrete events happening between two metastable intermediates. The combination of MD simulations and experimental data was key to achieve our goal.

    A. Perálvarez, Ph.D., Universidad Autónoma de Barcelona


Acellera is a company with more than 10 years of experience speeding up drug discovery and development with computer assisted methods.

Any doubts? Do not hesitate to contact us!

Let's work together