Our paper on simulating enzyme catalysis with electrostatically embedded machine learning potentials has just been published in Chemical Science!

Our paper demonstrates that enzyme catalysis can be captured by coupling efficient, reactive machine-learned potentials trained on gas phase data to the wider enzyme environment using electrostatic machine learning embedding. You can check out the full article here: https://pubs.rsc.org/en/content/articlelanding/2026/sc/d6sc01156j