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Iñaki Tuñón - Research Group

@tunonlab.bsky.social
30 followers 20 following 15 posts

Modelling Chemical Processes in Biological Environments - Universitat de València

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Iñaki Tuñón - Research Group @tunonlab.bsky.social · 03/09/2026
New paper out in @jacs.acspublications.org! We use multiscale methods to reveal how RNA binding allosterically tunes the active site for ATP hydrolysis in a biomolecular motor. 🧬💻 Congrats to Adrián García Martínez and the rest of team! 🔗Check out the full story here: pubs.acs.org/jacsat/artic...
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
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Iñaki Tuñón - Research Group @tunonlab.bsky.social · 30/06/2026
🎤 Great to be at TCCM Workshop 2026 in Salamanca! Our group member Adrián García-Martínez presented our recent work on pyrophosphate hydrolysis using neural network potentials and enhanced sampling. Read the paper: doi.org/10.1039/D6SC...
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Iñaki Tuñón - Research Group @tunonlab.bsky.social · 30/06/2026
📍 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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Iñaki Tuñón - Research Group @tunonlab.bsky.social · 28/05/2026
New group paper just out in @natcomms.nature.com ! 🥳🎉 We unravel how protonation and Mg²⁺ ions shape the transition state diversity in phosphoanhydride hydrolysis in water, using NNPs. Huge congrats to Adrián García-Martínez and the rest of the team! 🔗Read it now: www.nature.com/articles/s41...
nature.com
Protonation and magnesium ions shape the transition state diversity of phosphoanhydride hydrolysis in water - 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 protonation equilibria rath...
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Iñaki Tuñón - Research Group @tunonlab.bsky.social · 11/03/2026
📢New paper from our group in collaboration with Laage's and @marcvanderkamp.bsky.social groups! "Simulating enzyme catalysis with electrostatically embedded machine learning potentials" doi.org/10.1039/D6SC01156J Check it out!
doi.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 efficiently estimating enzyme activity is a ...
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Iñaki Tuñón - Research Group @tunonlab.bsky.social · 16/02/2026
🎓 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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Iñaki Tuñón - Research Group @tunonlab.bsky.social · 04/02/2026
A special paella lunch at our research group! 🥘 We said farewell to Dr. Milorad Andjelković, now starting a postdoc in the Birte Höcker group (University of Bayreuth). We also welcomed our visitors Leslie Sánchez and Jorge Luis Valdés from Chile. Great time together!
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Iñaki Tuñón - Research Group @tunonlab.bsky.social · 02/02/2026
🎉 Great news at our research group! 🎓 Rubén and Luis, who joined us last October, are now starting their funded PhD period. Thanks to Generalitat Valenciana and the Ministerio de Ciencia, Innovación y Universidades for their support🤝
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Iñaki Tuñón - Research Group @tunonlab.bsky.social · 19/12/2025
Happy Holidays, everybody! ⚛️🖥️⚗️
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Iñaki Tuñón - Research Group @tunonlab.bsky.social · 29/09/2025
Prof. Iñaki Tuñón, gave a talk last week at the EuChemS CompChem Symposium held in Naples (Italy) from September 15–18.
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Iñaki Tuñón - Research Group @tunonlab.bsky.social · 29/09/2025
The member of our research group, J. Javier Ruiz-Pernía, has just been promoted to Full Professor. Congrats Javier! 🧑‍🏫🎓🎉
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Iñaki Tuñón - Research Group @tunonlab.bsky.social · 19/06/2025
🎓 Big congratulations to our student Milorad Andjelkovic on successfully defending his PhD thesis! Your hard work, dedication and perseverance have paid off - we're proud of you, Dr. Andjelkovic! 👏 #PhDDefense
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Iñaki Tuñón - Research Group @tunonlab.bsky.social · 30/04/2025
Our paper on the catalytic mechanism and conformational dynamics of guinea pig l-asparaginase type 1 for leukemia drug design has just been published in ACS Catalysis! Check it out! ⚛️ 💊 💻https://pubs.acs.org/doi/10.1021/acscatal.4c07791
pubs.acs.org
Unveiling the Catalytic Mechanism and Conformational Dynamics of Guinea Pig l-Asparaginase Type 1 for Leukemia Drug Design
In this study, we present a computational analysis of the catalytic properties of guinea pig asparaginase type 1 (or gpASNase1), an enzyme of mammalian origin that offers a potential alternative for t...
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Iñaki Tuñón - Research Group @tunonlab.bsky.social · 11/04/2025
Today we said goodbye to Laetitia, who's heading back to France after her time in our research group. It had to be the Valencian way: with fideuà and paella! 🥘✨ Bonne chance, Laetitia! 💛
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Iñaki Tuñón - Research Group @tunonlab.bsky.social · 07/04/2025
Teamwork tastes better with paella! 🥘✨ Science, sun, and saffron — what more could we ask for? 😄
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Reposted by Iñaki Tuñón - Research Group
Élise Duboué-Dijon @elisedd.bsky.social · 03/04/2025
It was worth waiting ! Started 10 years ago, this work on modeling H transfer reactions is finally out, and I learned a lot in the process. Mostly by @efmegroup.bsky.social, Damien Laage @chimieens.bsky.social and Casey Hynes, with a small contribution of mine. #compchem pubs.aip.org/aip/jcp/arti...
pubs.aip.org
Molecular dynamics simulations for enzymatic hydride-transfer reactions: Defining environmental reaction coordinates to capture transition state diversity
It is now well established that the transition state of a chemical reaction is not a single, static structure but rather a distribution of configurations. Howev
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