Resum: Dues xerrades de 30 minuts on investigadors predoctorals de l'Institut explicaran la seva recerca.
Alba Nin
Unraveling Brain Diseases Using QM/MM Methods: Catalytic Study of β-Galactocerebrosidase Non-functional glycoside hydrolase (GH) β-galactocerebrosidase (GALC) is responsible of Krabbe disease, a neurodegenerative disease today still incurable. Recently, its first crystallographic structure of the Michaelis complex (MC) was obtained with surprising results concerning the carbohydrate conformation (galactoside) bound at its active site: it adopts an unusual chair conformation, whereas most MC of β-GHs feature distorted substrate conformations that are preactivated for catalysis. However, the structure was trapped under non-reactive conditions (non-optimal pH), which could affect the substrate conformation. In this work, we answer this question by modeling the molecular mechanism of catalysis of GALC, in particular the conformational itinerary of the galactoside, by means of ab initio molecular dynamics (Car-Parrinello) in a QM/MM framework complemented with an advanced sampling technique (metadynamics).
Supervisor: Carme Rovira
Martín Amoza
Ab Initio Study in Low Spin Magnetic Complexes: Candidates for Qubits Qubits are the elemental component in quantum computing providing a step forward in comparison with traditional computers. Low spin systems with long decoherence times are excellent candidates to be employed in qubit devices. Here, we present some examples of how Ab Initio calculations can help to explain the magnetic properties of such systems.
Supervisor: Eliseo Ruiz
