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.

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.”

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/). 👏🎉

🚀 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.

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.

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