Preprint release 😀 of "Speak to a Protein," an AI co-scientist that facilitates data gathering and analysis in an interactive collaborative session. It is quite amazing to use. Preprint: arxiv.org/abs/2510.17826

We’re announcing the publication of our latest research on a universal, machine-learned coarse-grained protein force field: www.nature.com/articles/s41... The approach demonstrates chemical transferability on diverse proteins, predicting metastable states, and relative folding free energies.

We’re announcing the publication of our latest research on a universal, machine-learned coarse-grained protein force field: www.nature.com/articles/s41... The approach demonstrates chemical transferability on diverse proteins, predicting metastable states, and relative folding free energies.

Acellera Therapeutics and Psivant Therapeutics to collaborate on transformative computational drug discovery, leveraging AI, quantum simulations, and physics-based methods to accelerate small molecule design. Learn more: www.acellera.com/blog/aceller...

AceForce 1.0 isn’t just for RBFE calculations—it’s also enabling advanced protein-ligand simulations using NNP/MM methodologies. Discover how AceForce enhances accuracy and efficiency in computational drug discovery.

AceForce 1.0 is here. Our neural network potential is designed to enhance drug discovery with quantum-level accuracy. AceForce 1.0 delivers precise predictions, reduces computational costs, and integrates seamlessly into workflows. Discover more: acellera.com/blog/advanci... #compchemsky

ACEMD 4.0.0 is here! Now featuring seamless integration of Neural Network Potentials (NNP) with Molecular Mechanics (MM) for advanced hybrid simulations. Key features: 🔹 Simplified NNP/MM simulations 🔹 Python API & backward compatibility Explore more: www.acellera.com/blog/release...

We recently presented our drug discovery methods in a CCPBioSim Industry Talk. Adrià Pérez, one of our computational chemists, showcased how MD simulations power conformational analysis, pose prediction, and free energy calculations. Watch here: www.acellera.com/blog/aceller...

New work on neural network potentials for lightly coarse-grained systems. AMARO models.