Elixabete Rezabal (UPV/EHU) — A new RES Success Story about therapeutic ionic liquids and their molecular interactions

💡 A new RES Success Story about therapeutic ionic liquids and their molecular interactions! 

📋 "Understanding the Molecular Structure of Choline Geranate (CAGE) in Water: Insights from DFT-based Molecular Dynamics Simulations" led by Elixabete Rezabal from UPV/EHU

The combination of choline and geranic acid in different ratios (CAGE) holds great potential as an antimicrobial agent and drug delivery medium. However, its fundamental structural characteristics, particularly the interactions between choline and geranic acid in its anionic and neutral forms, have remained unclear until now.

This research aims to characterize these crucial interactions using computationally expensive DFT-based molecular dynamics (AIMD) calculations.

🖥️ Thanks to RES supercomputer hashtag#Agustina from Instituto de Biocomputacion y Fisica de Sistemas Complejos - BIFI, the team could obtain 300 picoseconds of production trajectories, enabling detailed analysis of the molecular behaviour.

The preliminary results suggest two main discoveries:
🔹 Geranic acid and geranate should not be considered a combination of an anion and a neutral molecule, but a complex anion instead.
🔹 The CAGE formation occurs via occasional proton transfer, and not via proton sharing as thought before.

Further understanding these properties with computationally accessible theory will be essential to optimize CAGE applications with potential impacts across pharmaceutical and biomedical industries.

📸 The image shows the radial distribution of geranic acid's H around geranate's O, with a peak at 100 pm that indicates the H transfer to the geranate.