Emilio J. Cocinero and Jorge Casanova (in the picture bellow) met at Ulm University, Germany. They had interesting discussions about new research lines.
Emilio J. Cocinero and Aran Insausti gave a talk at the XXXVII Biennial Meeting of the RSEQ t…
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…
Our paper about a general treatment to study molecular complexes stabilized by hydrogen, halogen and carbon bond networks accepted at Angewandte Chemie
Four different hetero-clusters between difluoromethane and water have been observed thanks to the co…
Emilio J. Cocinero gave some talks at the University of Newcastle (plenary-talk) and Bologna. …
Modern structural studies of biologically relevant molecules require an exhaustive interplay between experiment and theory. In this work, we present two examples where a poor choice of the theoretical method led to a misinterpretation of experimental results. We do that by performing a rotational spectroscopy study on two large and flexible biomolecules: methyl jasmonate and zingerone. The results show the enormous potential of rotational spectroscopy as a benchmark to evaluate the performance of theoretical methods.
The investigation has been published in JPCL
Iciar Uriarte gave a talk about the conformational landscape of the sugar present in DNA in its biologically relevant form that has been studied combining chemical synthesis, supersonic expansions, quantum chemical calculations, microwave spectroscopy, NMR spectroscopy and Molecular Dynamics.
Aran Insausti presented the experimental and theoretical study of the Tn antigens in the gas, solution and solid phases that has been applied to deduce the key role of water in the modulation of the conformational preferences of these molecules and therefore in their presentations for interacting with protein receptors.
In the photo, IRID spectra of Tn-Thr* and Tn-Ser* Antigens (a) and conformation in solution of Tn-Thr and Tn-Ser (b).
Camilla Calabrese talks in the 25th International Conferences on High-Resolution Molecular Spectroscopy
Camilla Calabrese presented the study of the structure of large clusters of difluoromethane (CH2F2) combining state-of-the-art rotational spectroscopy and quantum chemical calculations, as well as the results obtained afterwards, highlighting the high sensitivity of the technique used.
The 2018 Edition of the Prague Series of International Conferences on High-Resolution Molecular Spectroscopy was held in Bilbao (Spain) this September 3-7.
We presented recent results focused on solving various structural problems of Chemistry at the molecular level. In particular, the conformational landscape of large clusters and biomolecules, including sugars, glycopeptides and drugs have been studied by our group recently.
In the photo, the poster designed for the conference showing information about the wide MW facilities in our lab and previously mentioned researches we have been involved in.
We report that two seemingly similar variants of Tn antigens have very different conformations in water. Using interdisciplinary approaches, both experimental and computational, the team showed that the threonine-linked Tn antigen assumes a rigid form in solution and forms a persistent water pocket. In contrast, the serine-linked Tn antigen lacks the water pocket and is flexible in solution. These differences were not observed in gas phase studies.
The different Tn antigen conformations are likely to result in distinct interactions with cellular receptors and antibodies and understanding these structures may facilitate the design of more effective screening tools and anticancer drugs.
The investigation has been published in JACS.
Emilio J. Cocinero was invited by Markus Gerhards to Kaiserslautern, Germany, where he presented several studies on biomolecules (carbohydrates and glycopeptides) and several applications, exploiting an experimental strategy which combines microwave and laser spectroscopies in high resolution, computation and synthesis. In addition, other applications of high resolution spectroscopies were presented.
Emilio J. Cocinero attended to the Biophysics Seminar in The Biofisika Institute in Bilbao. He presented several results on the conformational landscape of several carbohydrates, peptides and glycopeptides with different biological roles, which have been obtained due to the combination of Laser and Microwave spectroscopy and theoretical calculations.
Emilio J. Cocinero gave a talk at the Instituto de Ciencia Molecular (ICMol) in Valencia about several studies on carbohydrates exploiting an experimental strategy which combines microwave and laser spectroscopies in high resolution, computation and synthesis. Carlos Martí-Gastaldo was the host.
Emilio J. Cocinero was invited to the 10th edition of the Isolated Biomolecules Biomolecular Interactions “IBBI 2018”.
He presents several studies about the elucidation of biomolecule structures (carbohydrates and glycopeptides) through high resolution spectroscopies.
In the photo, IRID spectra of Tn-Thr* and Tn-Ser* Antigens presented at the talk.
Emilio J. Cocinero was invited to give two talks in the XXXVI Biennial Meeting of the Spanish Royal Society of Chemistry in Sitges.
He particped in two different Symposiums (Structural determinants of the molecular recognition processes in biological molecules and Prebiotic chemistry in space and earth).
In the Photo, Emilio giving a talk in one of the Symposiums.
Camilla Calabrese has recently been awarded a Juan de La Cierva Formación Fellowship.
This is quite competitive call funded by the Spanish MINECO that highlight their excellent scientific and academic performance.
Carlos Martí-Gastaldo gave a great talk about MOFs titled: “Charge transport and photo-activity in Metal-Organic Frameworks: Ultrathin Films and Porous Crystals” and David González about Supramolecular Chemistry: “Hierarchical Supramolecular Construction of Self-assembled Nanotubes by Coupling Cooperative Effects”.
In the photo from left to right, Carlos Martí-Gastaldo, Aurelio Mateo-Alonso, David González and Emilio J. Cocinero enjoying T-bone steak!!!
We report the potential of state-of-the-art rotational technique (recently built at the University of the Basque Country) with an extended molecular analysis of three biomolecules combined to quantum chemical calculations and crystallized data comparison.
The results are impressive: more than 8000 transitions have been assigned, corresponding to the rotational structures of 54 different species (3 molecules, 14 conformers and 40 isotopologues). In addition, methyl internal rotation dynamics were also observed and analyzed.
The investigation is being published in J. Phys. Chem. Lett.