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IQTC Internal Seminar 17th November

Next Friday 17th of November 2017 we will have the last Internal IQTC seminar of this first round of internal presentations. As always, this will take place at 12:00 in Sala d’Actes of the Department of Materials Science and Physical Chemistry. Here you have the corresponding abstracts:

Alba Nin

Unraveling glycoside hydrolase mechanisms using QM/MM methods

Glycoside hydrolases are responsible for the cleavage of glycosidic bonds in carbohydrates. Some of these enzymes are involved in the development of rare diseases such as the Pompe and Krabbe diseases, which are still incurable.
Here, we investigate the mechanism of action of these enzymes by means of ab initio molecular dynamics (Car-Parrinello) in a QM/MM framework complemented with an advanced sampling technique (metadynamics).

Supervisor: Carme Rovira

Dr. Ángel Morales
Discovery of novel silicon carbonate at high pressure
The likeness in silicon and carbon environments as pressure increases suggests that a stable SiCO crystalline phase may emerge at high pressure, even metastable under normal conditions. Recently, experimental evidences reported the discovery of a disordered silicon carbonate phase after reacting CO2 gas and a SiO2 zeolite at 18-26 GPa and 600-980 K. The same authors have just reported on a new CO2-SiO2 solid solution with an alpha-cristobalite-type structure, which has been synthesized under 16-22 GPa and T>4000 K. Our previous theoretical studies predicted the possible existence of a silicon carbonate structure with SiC2O6 stoichiometry between 22.5 and 30 GPa.