Emilio Martinez-Nunez

From automatic mechanism discovery to kinetic Monte Carlo: a semi-automated deep dive into how BPA degrades under Fenton-type conditions.
Proud to share our new work in Chemical Engineering Journal!
🔗https://doi.org/10.1016/j.cej.2025.169248

AutoMeKin doing its thing to predict cluster structures

chemistry-europe.onlinelibrary.wiley.com/doi/full/10....

Generate new molecules from fragments with Diffusion model #cheminformatics #rdkit #difflinker #memo Designing linked molecule from fragments is one of the important task for drug desing such as FBDD, Scaffold hopping (e.g. replace core) and PROTAC molecule design. As readers know there are lots of s...

Generate new molecules from fragments with Diffusion model #cheminformatics #rdkit #difflinker #memo iwatobipen.wordpress.com/2024/04/24/g...