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Reposted by Acellera

Gianni De Fabritiis @gdefabritiis.bsky.social · 22/10/2025

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

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Reposted by Acellera

Acellera @acellera.com · 24/07/2025

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.

nature.com

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...

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Acellera @acellera.com · 24/07/2025

nature.com

Navigating protein landscapes with a machine-learned transferable coarse-grained model - Nature Chemistry

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Acellera @acellera.com · 29/01/2025

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...

acellera.com

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

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Acellera @acellera.com · 15/01/2025

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

software.acellera.com

NNP/MM simulations — Acellera documentation

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Acellera @acellera.com · 15/01/2025

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.

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Acellera @acellera.com · 07/01/2025

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

acellera.com

Advancing Drug Discovery with AceForce 1.0 - Acellera Blog

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Acellera @acellera.com · 04/12/2024

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.com

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

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Acellera @acellera.com · 21/11/2024

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...

acellera.com

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

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Acellera @acellera.com · 20/11/2024

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

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