Molecular Dynamics Simulation Service

We provide you atom detailed insights of your target system

Molecular Dynamics Simulation Service

Molecular Dynamics simulations offer accurate approximations of real molecular behaviour, and has proven useful in different stages of drug development, understanding the biochemistry basis of physiological events or even in different fields such as materials science. Our team of expert scientist can provide up to a millisecond of simulation time for your system of choice, so you do not have to worry about the technical aspects. We can also analyze these results for you. Acellera’s team has worked in this field for more than ten years and has published his discoveries in top scientific journals.

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Acellera’s HPC resources are highly secure and are only accessible to Acellera staff.


Our cluster is powered by Maxwell technology and our analysis protocols well developed; fast turnover is guaranteed.


Our rates are very competitive and are comparable to those of common external HPC resources.


What do we provide?

Detailed representations of biophysical phenomena occurring on the microsecond to millisecond timescale.

How do we do it?

Our service pipeline is highly modular, and can involve as little as a set of production runs or be full studies composed of system preparation, evaluation, MD simulation execution and analysis.

What are the benefits?

Our services provide a fast turnover with a low barrier to entry, all inside a secure HPC computing infrastructure

What do I need to do?

All we need is a PDB and some information on the conditions. We will then set up everything accordingly, and once approved, we will run the simulations and return the data to you. If you wish, we will also analyze the data and offer an executive report containing important molecular information like clusters, ranking of important states based on thermodynamics and kinetics.

Is this secure?

Our internal cluster is only accessible to Acellera staff. Once acquisition is complete, the data can be accessed electronically or be sent by couriered mail.

How do I analyze so much data?

Five years ago we began our work in high-throughput molecular dynamics, and over this time period we have worked on a daily basis with simulation data sets several Terabytes in size. The data+analysis service will save you time by putting our expertise at your fingertips. After working up the results, we will issue a customized, in depth report explaining the obtained results.

If you need more information or if you want to try a test case application, please do not hesitate to contact us .

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