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 MD and machine learning applications for molecule modeling and prediction. More


Acellera offers tailored consultancy services to solve the most challenging, computer-based drug discovery problems.

Do you just need to run raw molecular dynamics? Or are you more interested in a detailed analysis, such as studying cryptic pockets or predicting the binding affinity of a series of ligands to your target receptor? Let us know more about your project and we will come back to you within 24 hours. We have the technology and the expertise that you need.

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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