News

Very proud of our work that took us more than 10 years that just got published! We learned a lot in the process about modelling H transfer reactions.

Last updated on Apr 4, 2025

We are excited to announce the publication of our latest work in The Journal of Physical Chemistry Letters: “Improved Description of Environment and Vibronic Effects with Electrostatically Embedded ML Potentials.”

Last updated on Feb 28, 2025

Happy to share that our paper on pomotrelvir and nirmatrelvir binding and reactivity with SARS-CoV-2 main protease in @angew_chem has just been anounced as a paper of the month by the Spanish Biophysical Society @SBEsp (https://sbe.es/paperhighlights-oct2024-1/). 👏🎉

Last updated on Feb 28, 2025

🚀 Exciting news! Our latest research on the catalytic mechanism of GTP hydrolysis by RhoA has been accepted in ACS Catalysis! 🧪🔬 We reveal how glutamine tautomerism plays a crucial role in enzymatic activity.

Last updated on Feb 28, 2025

We are thrilled to announce our latest publication in Nature Communications! Our study uncovers the activation mechanisms and frictional forces governing enzymatic loop dynamics, providing new insights into protein function.

Last updated on Feb 28, 2025

Dr. Carlos Alberto Ramos Guzmán receives award for his doctoral thesis!

Last updated on Mar 26, 2025

We are thrilled to announce that our team has been honored with one of the prestigious HPCwireAwards! This recognition celebrates our hard work and dedication in the field of High-Performance Computing.

Last updated on Mar 21, 2025

We are thrilled to announce that our team member Milorad Anđelković has been awarded the best Master’s Thesis Award by the Valencia Territorial Section of the Spanish Royal Society of Chemistry (RSEQ-STVAL).

Last updated on Mar 21, 2025

Our article is on the cover of ACS Catalysis!

Last updated on Mar 24, 2025