Intelligent Force Fields
Lab
Teaching molecular simulations to work smart, not hard
If you are interested in joining the group, see the contact page.
Recent
All 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.
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.
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.
Talk at CCPBioSim2026 in Bristol
Kirill spoke about the surprising advantages of physics-based ML/MM potentials at the CCPBioSim annual conference in Bristol.