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Tuñón Lab

@Tunon_Lab

Modelling Chemical Processes in Biological Environments - University of Valencia

 Valencia, Spain
tunonlab.com/
Joined October 2025
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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/…
Tuning the ZIKV NS3 Helicase Motor Activity through Magnesium Coordination and RNA-Driven Allostery

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

pubs.acs.org
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🎤 Great to be at TCCM Workshop 2026 in Salamanca! @_GM_Adrian presented our recent work on pyrophosphate hydrolysis using neural network potentials and enhanced sampling. Read the paper: doi.org/10.1039/D6SC01156J
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📍 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!
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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/s41467-0…

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...

nature.com
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📢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/D6SC01156J Check it out!
Simulating enzyme catalysis with electrostatically embedded machine learning potentials

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

pubs.rsc.org
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🎓 Jose Luis Velázquez successfully defended his PhD thesis last Friday, supervised by Prof. Iñaki Tuñón. — congratulations, Dr. Velázquez! 👏 We thank the examination committee: Pedro Fernandes (Univ. do Porto), Maite Roca (UJI), and Juan Aragó (UV).
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A special paella lunch at our research group! 🥘 We said farewell to Dr. @_Andjelkovic_M, now starting a postdoc in the @BirteHoecker group (University of Bayreuth). We also welcomed our visitors Leslie Sánchez and Jorge Luis Valdés from Chile. Great time together!
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🎉 Great news at our research group! 🎓 Rubén and Luis, who joined us last October, are now starting their funded PhD period. Thanks to @generalitat and @CienciaGob for their support🤝
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What a year 2025 has been: tenure-track competitions, a PhD thesis, a RyC position, conferences, new grants, great visitors, paellas and more. 😊 Welcome 2026 - with lots more fun and exciting science ahead! Happy New Year, everyone! 🎉⚛️
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Happy Holidays, everybody! ⚛️🖥️⚗️
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Grateful for the people behind the science! Ending the year the best way we know: together. 🥂 Tuñón Lab Christmas dinner - celebrating teamwork, science and a great year ahead. Cheers to 2026!
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🎉 We're back! After some technical issues with the previous, we’ve launched a new X account. 🚀 Also celebrating the visit of our ex-group member @CarlosRTNT! Here’s to new beginnings!
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