Recent Posts

Our research about Conformational Behavior of D-Lyxose accepted in The Journal of Physical Chemistry Letters

Understanding the conformational preferences of carbohydrates is crucial to explain the interactions with their biological targets and to improve their use as therapeutic agents. We present experimental data resolving the conformational landscape of the monosaccharide d-lyxose, for which quantum mechanical (QM) calculations offer model-dependent results. This study compares the structural preferences in the gas phase, determined by rotational spectroscopy, with those in solution, resolved by nuclear magnetic resonance (NMR) and molecular dynamics (MD) simulations. In contrast to QM calculations, d-lyxose adopts only pyranose forms in the gas phase, with the α-anomer exhibiting both the 4C1 and 1C4 chairs (60:40). The predominantly populated β-anomer shows the 4C1 form exclusively, as determined experimentally by isotopic substitution. In aqueous solution, the pyranose forms are also dominant. However, in contrast to the gas phase, the α-anomer as 1C4 chair is the most populated, and its solvation is more effective than for the β derivative. Markedly, the main conformers found in the gas phase and solution are characterized by the lack of the stabilizing anomeric effect. From a mechanistic perspective, both rotational spectroscopy and solid-state nuclear magnetic resonance (NMR) corroborate that α ↔ β or furanose ↔ pyranose interconversions are prevented in the gas phase. Combining microwave (MW) and NMR results provides a powerful method for unraveling the water role in the conformational preferences of challenging molecules, such as flexible monosaccharides.

The paper has been accepted by The Journal of Physical Chemistry Letters

2nd Glycobasque Meeting at CIC bioGUNE

CIC bioGUNE celebrated the second Glycobasque meeting on March 22nd with a successful participation.
In the picture bellow, all the participants at the congress:

Our research about Degradation Mechanism and Relative Stability of Methylammonium Halide Based Perovskites accepted in ACS Applied Materials and Interfaces Journal

The correct identification of all gases released during hybrid perovskite degradation is of great significance to develop strategies to extend the lifespan of any device based on this semiconductor. CH3X (X = Br/I) is a released degradation gas/low boiling point liquid arising from methylammonium (MA+) based perovskites, which has been largely overlooked in the literature focusing on stability of perovskite solar cells. Herein, we present an unambiguous identification of CH3I release using microwave (rotational) spectroscopy. An experimental back-reaction test demonstrates that the well-known CH3NH2/HX degradation route may not be the ultimate degradation pathway of MAPbX3 in thermodynamic closed systems. Meanwhile, the CH3X/NH3 route cannot back-react selectively to MAX formation as occurred for the former back-reaction. Metadynamics calculations uncover the X halide effect on energy barriers for both degradation reactions showing a better stability of Br based perovskite ascribed to two aspects: (i) lower Brönsted−Lowry acidity of HBr compared to HI and (ii) higher nucleophilic character of CH3NH2 compared to NH3. The latter property makes CH3NH2 molecules stay preferentially attached on the electrophilic perovskite surface (Pb2+) during the dynamic simulation instead of being detached as observed for the NH3 molecule.

BBVA foundation´s “Red Leonardo” creation

Emilio J. Cocinero attend the meeting about the creation of “Red Leonardo”, initiative driven by the BBVA foundation.

In the picture bellow, Dr. Marek Grzelczak, Dr. Guillermo Mínguez Espallargas, Martín Fañanás Mastral, Emilio J. Cocinero (from left to right).

Camilla Calabrese gave a talk at the “Biofisika” Institute

Camilla Calabrese gave a talk at the “Biofisika” Institue Open Day. She spoke about what we do at our laboratory, what kind of research lines we carry out and the instrumental facilities we have at hand.

In the photo, the poster used at the conference.