Any chance the talk is recorded or streamed?

Sounds very interesting, Rob!

Congratulations!

Are you interested in any aspect of molecular chemistry? Come and joins us for the first Groningen Molecular Chemistry Symposium (GroMoChem): https://gromochem.web.rug.nl/ We have an excellent line-up of speakers, covering a broad range of topics. Additionally, if you are within 4 years of […]

We have made the code, weights, and training dataset freely available for the community.

#ComputationalChemistry #MolecularDynamics #MachineLearning #StructuralBiology #DFT #AI #NNP #MLIP

We showcase its scalability and accuracy across various benchmarks (>23 μs!), modeling solvation free energies, protein structural features, and free-energy profiles of enzymatically catalyzed reactions.

Trained on the new BMS25 dataset, featuring over 1.5 million DFT calculations, it can perform these simulations on a single GPU. We demonstrate efficient scaling for systems comprising tens of thousands of protein atoms and hundreds of thousands of water molecules.

Ever wanted to run MD simulations of entire proteins in water with DFT accuracy?

Meet AMPv3-BMS25, the latest iteration of our AMP multiscale neural network potential by
@rinikerlab.bsky.social

Read more in the preprints:
doi.org/10.26434/che...
doi.org/10.26434/che...