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Tuñón Lab

@Tunon_Lab

Modelling Chemical Processes in Biological Environments - University of Valencia
Valencia, Spain tunonlab.com Joined October 2025
87 Following 38 Followers 12 Posts

Latest posts 5

Tuñón Lab @Tunon_Lab
New paper out in @J_A_C_S! We use multiscale methods to reveal how RNA binding allosterically tunes the active site for ATP hydrolysis in a biomolecular motor. 📷📷 Congrats to @_GM_Adrian and the rest of team!
Check out the full story here:
pubs.acs.org/jacsat/article…
pubs.acs.org Tuning the ZIKV NS3 Helicase Motor Activity through Magnesium Coordination and RNA-Driven Allostery Abstract. Viral NS3 helicases convert the chemical energy of ATP hydrolysis into directional motion along nucleic acids, but the molecular basis of this co
Tuñón Lab @Tunon_Lab
📍 Off to ESPA 2026 in Salamanca!

We are looking forward to a week of great science at the Electronic Structure Principles and Applications conference and the IV Biennial Meeting of the RSEQ Group in Chemistry and Computation.

See you there!
Tuñón Lab @Tunon_Lab
New group paper just out in @NatureComms! 🥳🎉
We unravel how protonation and Mg²⁺ ions shape the transition state diversity in phosphoanhydride hydrolysis in water, using NNPs.
Huge congrats to @_GM_Adrian and the rest of the team!
🔗Read it now: nature.com/articles/s4146…
www.nature.com Protonation and magnesium ions shape the transition state diversity of phosphoanhydride hydrolysis... Nature Communications - This study shows how pyrophosphate hydrolysis in water proceeds through multiple pathways shaped by protonation and magnesium ions, with magnesium mainly acting by shifting...
1 replies 4 reposts 19 likes 674 views View on X
Tuñón Lab @Tunon_Lab
📢New paper from our group in collaboration with Laage's and van der Kamp's groups!
"Simulating enzyme catalysis with electrostatically embedded machine learning potentials"
doi.org/10.1039/D6SC01…
Check it out!
pubs.rsc.org Simulating enzyme catalysis with electrostatically embedded machine learning potentials To simulate enzyme reactions, multiscale quantum mechanics/molecular mechanics (QM/MM) approaches are well established and popular. However, accurately and