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...
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
85 Followers |
144 Following |
1 Posts |
Joined: 03.12.2024