Umberto Raucci
@uraucci.bsky.social
Postdoctoral fellow in theoretical and computational chemistry at IIT # machine learning for catalysis, excited state dynamics, enhanced sampling, augmented reality# Post Doc in Parrinello's Group and Martinez lab
Excited to share our latest work on enzyme catalysis using ML-based collective variables (ML-CVs)! 🚀🎉
Using α-amylase as a model, we applied ML-CVs to link reactive conformations to catalytic activity across different sugars.
#SudipDas #RNeves #MRamos #MParrinello
www.pnas.org/doi/abs/10.1...
Using α-amylase as a model, we applied ML-CVs to link reactive conformations to catalytic activity across different sugars.
#SudipDas #RNeves #MRamos #MParrinello
www.pnas.org/doi/abs/10.1...
PNAS
Proceedings of the National Academy of Sciences (PNAS), a peer reviewed journal of the National Academy of Sciences (NAS) - an authoritative source of high-impact, original research that broadly spans...
www.pnas.org
December 3, 2024 at 9:30 PM
Excited to share our latest work on enzyme catalysis using ML-based collective variables (ML-CVs)! 🚀🎉
Using α-amylase as a model, we applied ML-CVs to link reactive conformations to catalytic activity across different sugars.
#SudipDas #RNeves #MRamos #MParrinello
www.pnas.org/doi/abs/10.1...
Using α-amylase as a model, we applied ML-CVs to link reactive conformations to catalytic activity across different sugars.
#SudipDas #RNeves #MRamos #MParrinello
www.pnas.org/doi/abs/10.1...