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.”
Drug Discovery Partnerships
We focus on preclinical drug discovery where we aim to accelerate discovery and reduce experimental costs. We develop and use molecular dynamics simulations and machine learning.
- An in-house GPU cluster so that your data will not leave our facilities.
- 100% carbon-neutral electricity sources
- Strong know-how on computer simulations and machine learning. See our publications in top-tier journals.
- Proven collaborations with pharmaceutical companies.
- We work with established CROs to deliver experimentially validated molecules.
- 9.4/10 rating in Science Exchange.

Binding affinity prediction with machine learning
Predict protein-ligand binding affinity with proven accuracy.
Our propietary predictors (KDEEP, DeltaDelta, BindScope) have been published in peer-reviewed journals and validated in data from top pharmaceutical companies. Furthermore, KDEEP won two blind subchallenges of the D3R Grand Challenge 4 and it is now used daily in a large pharma company to perform their predictions.
