💡 The result: 102 CCS reference values that can support future toxin screening in complex environmental samples!!

📍 Sample origin: Sant Andreu de Llavaneres (Barcelona, Spain)

👩‍🔬 This study is the first to explore the ion mobility spectrometry (IMS) behavior of these compounds—by the use of DTIMS, TWIMS, and TIMS techniques—to tackle this complexity head-on. In this scenario, molecular dynamics simulations revealed molecular folding in the gas phase.

🔍 This open-access study tackles the analytical complexity of palytoxin-like compounds—potent marine toxins with multiple chiral centers that make separation by liquid chromatography and mass spectrometry identification a major challenge.

Her computational study was aimed to provide insights into molecular glues, opening the door to new perspectives in the field and building a deeper understanding of their therapeutic potential.🔬✨

Her dedication and perseverance truly paid off — now is time for some well-deserved holidays!!🤿☀️

Here's more detailed information about the main methodology, if interested!

Fragment dissolved Molecular Dynamics: A systematic and efficient method to locate binding sites.

doi.org/10.1039/D0CP...

Stay tuned for more information!! New publications coming soon!! ✨🚀

It's always a privilege to work closely with all of you through innovative, interdisciplinary collaboration. Every effort (even the smallest step) is what drives us to move forward, allowing us to contribute, little by little, to the progress of science. ❤️❤️

Last day of the "AI in Drug Discovery and Biomedicine" @irbbarcelona.org #BarcelonaBioMed Conference full of interesting talks and excellent speakers!!

Yesterday it was a pleasure to attend Rocio Mercado's talk on "Generative AI for Molecular Engineering". 🖥️💊✨

Having been supervised by her during a short research stay at Chalmers, I can truly say she is a scientist who inspires excellence and kindness in everything she does! 🚀💕

@irbbarcelona.org

Amazing and impressive talk of Francesca Grisoni today! @fragrisoni.bsky.social

I'm very happy to be attending this incredible conference. It is a privilege to be part of this! 🖥️💊✨

Exploring ML/AI’s role in drug design at Ola's talk at the "AI in Drug Discovery and Biomedicine" @irbbarcelona.org conference. Innovation awaits! 🖥️💊✨

#BarcelonaBiomed

🚀 Attention is all we need! 🤖

The AI revolution is here, and it's reshaping the way we live, work, and do science!

#BarcelonaBiomed

2nd day at the "AI in Drug Discovery and Biomedicine" @irbbarcelona.org Conference!! 🖥️💊