§ News
New preprint: carbapenem breakdown by β-lactamases with EMLE
A transferable EMLE ML/MM model predicts carbapenem breakdown barriers in four β-lactamases to within 1 kcal/mol of experiment.
Lectures and workshops at UNAB Concepción, Chile
Kirill visited Universidad Andrés Bello in Concepción for four days of lectures and hands-on sessions on enzyme simulations.
Rubén at the GP-MLFF workshop in Luxembourg
Rubén presented his poster on mean field acceleration of ML/MM simulations at the GP-MLFF workshop in Luxembourg.
MOLFORCE project funded by the State Research Agency
Our project MOLFORCE, unifying classical and machine learning force fields, is funded by the AEI, including an FPI PhD contract.
Talk at CCPBioSim2026 in Bristol
Kirill spoke about the surprising advantages of physics-based ML/MM potentials at the CCPBioSim annual conference in Bristol.
Talk and poster at ESPA2026 in Salamanca
Kirill gave a talk and Rubén presented a poster on our ML/MM methods at the ESPA2026 conference in Salamanca.
Kirill teaches at the Instruct-ERIC NMR course in Riga
Kirill was a tutor at the Instruct-ERIC course and MR LATVIA workshop on modern NMR for biomolecular interactions in Riga.
New preprint: environment-aware Lennard-Jones parameters for ML/MM
A new ChemRxiv preprint derives Lennard-Jones parameters consistent with electrostatic embedding for ML/MM simulations.
New paper in Chemical Science: enzyme catalysis with EMLE/MM
Our work on simulating enzyme catalysis with electrostatically embedded machine learning potentials is published in Chemical Science.
Rubén and Luis start their funded PhD periods
Rubén Montagud (IFFLab) and Luis Orta (TunonLab) have been awarded prestigious fellowships to support their doctoral research.