Iñaki Tuñón - Research Group
@efmegroup.bsky.social
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Modelling Chemical Processes in Biological Environments - Universitat de València
Prof. Iñaki Tuñón, gave a talk last week at the EuChemS CompChem Symposium held in Naples (Italy) from September 15–18.
14 days ago
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The member of our research group, J. Javier Ruiz-Pernía, has just been promoted to Full Professor. Congrats Javier! 🧑🏫🎓🎉
14 days ago
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🎓 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
4 months ago
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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
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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...
https://pubs.acs.org/doi/10.1021/acscatal.4c07791
6 months ago
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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! 💛
6 months ago
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Teamwork tastes better with paella! 🥘✨ Science, sun, and saffron — what more could we ask for? 😄
6 months ago
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reposted by
Iñaki Tuñón - Research Group
Élise Duboué-Dijon
6 months ago
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...
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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
https://pubs.aip.org/aip/jcp/article-abstract/162/12/124118/3341220/Molecular-dynamics-simulations-for-enzymatic?redirectedFrom=fulltext
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