Tessera
Folgen

Iñigo Iribarren

@iiribarren.bsky.social

Somehow, doctor in computational chemistry. Currently post-doc at TU_Munchen working with @MedBioinorgChem and Prof. Alessio Gagliardi.

77 Posts190 Follower316 Folgt
Iñigo Iribarren@iiribarren.bsky.social · 5mo ago

So, yesterday we were celebrating the 150th anniversary of the @tum.de EE department at the Deutsches Museum with some outreach activities. We are amazed at how interested people were! Plenty of families, visitors and school groups came to visit. And, of course, we had a lot of fun with them!

BildBildBildBild
Angela Casini@medbioinorgchem.bsky.social · 5mo ago

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

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.

pubs.acs.org

Angela Casini@medbioinorgchem.bsky.social · 6mo ago

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!!!! 👏🏻👏🏻👏🏻👏🏻🎊🎊🎊🎉🎉🧡🧡🧡🧡

BildBildBildBild
Nikolai Slavov@slavov-n.bsky.social · 6mo ago

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.

Cristina Trujillo@trujillo-group.bsky.social · 8mo ago

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

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 ....

onlinelibrary.wiley.com

Guillermo Moreno-Alcántar@gmalcantar.bsky.social · 10mo ago

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!

CIC biomaGUNE@cicbiomagune.bsky.social · 10mo ago

We are proud to announce that Dr. Guillermo Moreno Alcántar will join CIC biomaGUNE in January 2026 as a Ramón y Cajal Fellow and Group Leader of the new Supramolecular Inorganic Biosystems research group. We look forward to welcoming him to the institute in the new year.

Angela Casini@medbioinorgchem.bsky.social · 12mo ago

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...

ML-assisted Computational Workflow to the Robust Modeling of Supramolecular Metallacages in Solution

We present here an integrated computational workflow to study the behavior of selected self-assembled [Pd2L4]4+ metallacages in explicit solvents (water and DMSO) and benchmark them for future in sili...

doi.org

Sophie Thomas@sophierthomas.bsky.social · last yr.

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 🥰

Iñigo Iribarren@iiribarren.bsky.social · last yr.

Go check out many beautiful metallacages in this review by the @medbioinorgchem.bsky.social group! 👇👇👇 www.sciencedirect.com/science/arti...