TrEnCa 2018                                                                                          29-30th of November Benicassim, Spain

Thursday, 29 November


9:25 – 9:30 Opening session. Vicent Moliner

Chair: Iñaki Tuñón
9:30 – 10:00 Eduardo Garcia-Junceda. Instituto de Química, CSIC. Madrid.
Round-trip from enzymology to biocatalysis: the dihydroxyacetone kinase journey
10:00 – 10:30 Ian H. Williams. University of Bath
Isotope Effect Calculations in the Supramolecular Age
10:30 – 11:00 Pedro Fernandes. Universidade do Porto.
Progresses and Challenges in the Determination of Enzymatic Reaction Mechanisms with QM/MM Methods.

11:00 – 11:30 Coffee-Tea break

Chair: Sergio Martí
11:30 – 12:00 Vicente Gotor-Fernández. Universidad de Oviedo
Chemical and (multi)enzymatic linear catalysis. Working together for increasing molecular complexity and introducing chirality
12:00 – 12:30 Xabier Lopez. Euskal Herriko Unibertsitatea.
Computational Studies on Aluminium Biochemistry
12:30 – 13:00 Alessio Lodola. Università di Parma
Exploiting QM/MM based simulations in Drug Design

13:00 – 15:00 Lunch

Chair: Raquel Castillo
15:00 – 15:30 Andrzej Sokalski. Wroclaw University of Science and Technology.
Applications of catalytic field technique in bottom-up biocatalyst design
15:30 – 16:00 Silvia Osuna. Universitat de Girona
Conformational heterogeneity in enzyme design

16:00 – 16:30 Coffee-Tea break

Chair: Maite Roca
16:30 – 17:00 Antonio Alcaraz. Universitat Jaume I
Membrane gatekeepers: Ion channels as enzymes
17:00 – 17:30 Jean-Didier Maréchal. Universitat Autònoma de Barcelona
Molecular Modeling for optimization and design of artificial metalloenzimes.

20:30 – 24:00 Dinner

Friday, 30 November


Chair: Katarzyna Świderek
9:00 – 9:30 Andrew J. Bennet. Simon Fraser University.
Covalent Inhibitors of Glycoside Hydrolases: Transition State Characterization
9:30 – 10:00 Carme Rovira. Universitat de Barcelona
An atomistic view to glycan hydrolysis by quantum mechanics/molecular dynamics

10:00 – 10:45 Brunch break

Chair: Kemel Arafet
10:45 – 11:15 Laura Masgrau. Universitat Autònoma de Barcelona
Computational studies of lipoxygenases: molecular insights into their regiospecificity
11:15 – 11:45 Modesto Orozco. IRB Barcelona.
DNA: a catalyst?

11:45 – 11:49 “Concluding remarks” Vicent Moliner