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

Navigating protein landscapes with a machine-learned transferable coarse-grained model - Nature Chemistry The development of a universal protein coarse-grained model has been a long-standing challenge. A coarse-grained model with chemical transferability has now been developed by combining deep-learning m...

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.

Navigating protein landscapes with a machine-learned transferable coarse-grained model - Nature Chemistry The development of a universal protein coarse-grained model has been a long-standing challenge. A coarse-grained model with chemical transferability has now been developed by combining deep-learning m...

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 and Psivant Collaborate to Develop Transformative Computational Drug Discovery Approaches Using AI and Quantum Simulations - Acellera Blog

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...

Learn how to set up and execute protein-ligand simulations with AceForce in our step-by-step tutorial:
software.acellera.com/acemd/nnpmm....

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.

Advancing Drug Discovery with AceForce 1.0 - Acellera Blog

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

Release of ACEMD 4.0.0: Advancing Machine Learning for Molecular Dynamics Simulations - Acellera Blog

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...

Acellera CCPBioSim IndustryTalk: Applications of MD Simulations in Drug Discovery Pipelines - Acellera Blog

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.