Iñigo Iribarren

Scientists explore a smarter drug delivery strategy for cisplatin A step towards next-generation cancer nanomedicine

Our latest publication has been featured in the NAT news website at @tum.de

We couldn't be happier with the nice opportunity and appreciation of our work.

Can't wait to see what this project brings to the table next!

www.nat.tum.de/en/nat/lates...

New paper, new lego!

A Dynamic Evaluation of Cisplatin Encapsulation into [Pd2L4]4+ Metallacages in Solution Coordination metallacages (MCgs) enable the design of various host structures capable of binding therapeutic guest molecules, such as cisplatin. In this study, well-tempered metadynamics (WT-MetaD) simulations were performed in explicit water and DMSO to investigate the host–guest interactions between two homoleptic [Pd2L4]4+ cages (endo-C and endo-N), differing in the hydrophilic character of their cavities, and cisplatin. The free-energy landscape revealed that the most stable state of the MCg⊃cisplatin systems corresponds to two cisplatin molecules associated with the external MCg surface (state I), via van der Waals or H-bonding interactions, regardless of the endo-functionalization. Encapsulation of a single cisplatin molecule with a second one bound at the cage periphery (state II) is accessible in water but remains less favorable for both cages and is strongly disfavored in DMSO, consistent with experimental observations. Using alternative collective variables to probe solvent coordination, the two cages exhibit distinct hydration behavior: endo-N accommodates cisplatin together with 3–4 water molecules, whereas endo-C hosts cisplatin alone due to its more hydrophobic cavity. Across simulations, the dynamic flexibility of the cages does not substantially alter the binding states. The analysis of observed MCg⊃cisplatin adducts suggests a transient association of the drug with the cage scaffold rather than tight encapsulation within the cavity, which could explain previously reported minor NMR chemical shifts in the pyridyl protons of the cage. Overall, these results highlight the highly dynamic nature of cisplatin nanoconfinement and underscore how cavity hydrophilicity governs coencapsulation of water, with implications for designing MCgs tailored for drug-delivery applications.

A Dynamic Evaluation of Cisplatin Encapsulation into [Pd2L4]4+ Metallacages in Solution | ACS Nano Medicine pubs.acs.org/doi/10.1021/...

So proud of my Summa Cum Laude PhD graduate Julia Stebani who defended her thesis today. Her work dived into computational approaches to study the host-guest chemistry of our beloved metallacages 🤗😉 Brava Julia!!!! 👏🏻👏🏻👏🏻👏🏻🎊🎊🎊🎉🎉🧡🧡🧡🧡

A reminder that proteins are highly dynamic molecules.

🟧 We have made much progress in measuring & predicting static protein structures, but the dynamics that animate life remain challenging to measure & model.

Install and use Packmol to generate solvation box for molecular dynamics YouTube video by Prof Nicolas

New video, on using Packmol to generate a solvent box around a solute. Making an interface as well as a mixture of solvents.

#compchem #chemsky #packmol

youtu.be/U94Nz1IAzUk

🎁 It’s Day 17 of ChemSci Advent! Celebrate our 15th anniversary year with us and unwrap “Effect of size, charge, and spin state on Hückel and Baird aromaticity in [N]annulenes” by Miquel Solà et al. from Universitat de Girona!

Read it for free here: pubs.rsc.org/doi/D4S...

Happy to share this new preprint! :)

We introduce rapid transition state analysis that translates a vibrational mode into meaningful internal coordinate changes.

Preprint: doi.org/10.26434/che...
Code: github.com/aligfellow/g...
Graph framework: github.com/aligfellow/x...

Thank you so much 🥰

One of my favorite projects!! Thanks Inigo for making it alive 😉 through this nice video.

Happy to share our new preprint today! And it looks so nice that I couldn't help myself and made a little video 📺

Great teamwork as always Prof. @medbioinorgchem.bsky.social Prof. Gagliardi, Dr. Wragg and Julia Stebani!

Check it out here: chemrxiv.org/engage/chemr...

Hope you like it a lot!

In silico Catalyst Design Within Asymmetric Organocatalysis This chapter focuses on the fundamental design principles that guide computational studies in asymmetric organocatalysis, emphasizing key concepts such as transition state theory, the Curtin–Hammett ....

Excited to share our book chapter "In silico Catalyst Design within Asymmetric Organocatalysis", published with Wiley. It covers computational methods from basics to data-driven approaches.

@iiribarren.bsky.social @manchester.ac.uk

onlinelibrary.wiley.com/doi/10.1002/... #Compchem #CatalystDesign

Looking forward to starting my independent research journey at
@cicbiomagune.bsky.social. we are going to develope new applications of #metallacages and #supramolecular #assemblies in biological systems! Exciting times are coming! Check back soon for PhD openings!

Introduction: Weak Interactions in Chemistry and Biology CONTENT TYPES

Here it is. Finally. Our academic grandfather, father, daughter introduction for the « Weak Interactions in Chemistry and Biology » thematic issue in Chemical Reviews. We hope you enjoy the insightful contributions by leaders in the field as much as we did!! pubs.acs.org/doi/10.1021/...

Your car has just been crushed by hagfish: Frequently Asked Questions Wait, what? Earlier today, Oregon State Police reported that a truck carrying a shipment of live hagfish overturned, spilling its slimy cargo all over the highway and damaging at least one vehicle.…

Happy world hagfish day, nerds!

Your car has just been crushed by hagfish: Frequently Asked Questions – Southern Fried Science

also please don't torture yourself watching 'el hormiguero'

Basque country for Thomas - Google My Maps Basque country for Thomas

Nice places indeed

not sure how much time you will have but, in case you want more suggestions, I created a map for a friend 🤓

www.google.com/maps/d/u/1/e...

I guess I am stuck with MOFs for a while now then 😇

The Royal Swedish Academy of Sciences has decided to award the 2025 #NobelPrize in Chemistry to Susumu Kitagawa, Richard Robson and Omar M. Yaghi “for the development of metal–organic frameworks.”

Proud of this new preprint on ML-assisted Computational Workflow to the Robust Modeling of Supramolecular Metallacages in Solution | ChemRxiv - doi.org/10.26434/che...

I have some pending playtime with this one after holidays 🤓

New Master student Sophia Ling starting her project on FAPi radiohybrid compounds for theranostics! 🤗❤️

Great to receive the visit of Prof Maria Contel @contellab.bsky.social and learning on her advancements on antibody/metallodrug conjugates for cancer treatment!!! We look forward to having you back next year 🤗

First of many from now on 😜

Great work guys

Very proud of this one, first as a corresponding author and with the best people, thank you @gmalcantar.bsky.social for involving me and pushing this forward 🥳🥳 and Nina for your great work! And of course Angela for your continued support @medbioinorgchem.bsky.social 🥰

Gold metallacages: Design principles and applications Metallacages (MCgs) are three-dimensional (3D)-supramolecular coordination complexes (SCCs) obtained by the self-assembly of metal ions with donor lig…

Go check out many beautiful metallacages in this review by the @medbioinorgchem.bsky.social group!

👇👇👇

www.sciencedirect.com/science/arti...

Great week we spent!

It a been a success our Student-led Symposium Metals in Medicine!! 🤗🥂 thank you to all the invited speakers @atenasolea.bsky.social @boekhovenlab.bsky.social @apoethig.bsky.social Celia Bonnet and Stefano Leoni! Special plause to Marike Drexler who took care of all the organizational details 😉💕

I enjoyed it a lot, presenting in that beautiful room is great

Science has been scienced,
Presentations have been presented &
Friends have been friended.

Back home now and waiting for the next one 😎

Check the @medbioinorgchem.bsky.social go see the rest of us