TrEnCa2023 30 November - 1 December, Benicassim, Spain
Thursday, 30th November
9:23 – 9:30 Opening session.
Chair: Vicent Moliner
9:30 – 10:00 Kenneth Merz. Michigan State University. (USA)
“Gas-Phase Conformational Ensembles“
10:00 – 10:30 Andrzej Sokalski. Wroclaw University of Science and Technology (Poland)
"Exploring essential features of optimal biocatalysts via static and dynamic catalytic fields“
10:30 – 11:00 Aitziber López Cortajarena. CIC biomaGUNE. Donostia (Spain)
“Protein Engineering for Advanced Nanozymes and Catalytic Biomaterials”
11:00 – 11:30 Coffee-Tea break
Chair: Sergio Martí
11:30 – 12:00 Giulia Palermo. The University of California Riverside (USA)
“Dynamics and mechanisms of CRISPR-Cas9 through the lens of computational methods“
12:00 – 12:30 Silvia Osuna. IQCC. Universitat de Girona. (Spain)
“Can we computationally design efficient enzymes?“
12:30 – 13:00 Fahmi Himo. Stockholm University. (Sweden)
“Modeling Enzymatic Enantioselectivity“
13:00 – 15:00 Lunch
Chair: Raquel Castillo
15:00 – 15:30 Ángela Casini. Technical University of Munich (TUM) (Germany)
“Catalysis in cells with organometallic compounds: opportunity for therapy and imaging“
15:30 – 16:00 Jesús Santamaria. Universidad de Zaragoza (Spain)
“Enzyme-mimicking therapeutic catalysts to work within the tumor microenvironment“
16:00 – 16:30 Rolf Boelens. Utrecht University (Netherlands)
“Structure and dynamics in gene regulation”
16:30 – 17:00 Coffee-Tea break
Chair: Maite Roca
17:00 - 17.30 Ashwin Chari. Max Planck Institut, Göttingen, (Germany)
“Why worry about accurate protein structures?”
17:30 - 18:00 Susana Velasco. Universidad de Zaragoza.(Spain)
“Strategic approaches to enzymatic regeneration of nicotinamide cofactors: a path towards sustainable biocatalysis"
18:00 - 18:30 Liao Rongzhen. Huazhong University of Science and Technology. Wuhan (China)
“QM and QM/MM studies of selectivities in metalloenzymes”
18:30 - 19:00 Gonzalo Jiménez-Osés. CICbioGUNE. Derio, Bizkaia (Spain)
“Strategies for (de)stabilizing proteins“
20:30 – 24:00 Dinner
Friday, 1st December
Chair: Katarzyna Świderek
9:30 – 10:00 Andrew Bennet. Simon Fraser University (Canada)
“The synergistic effect of using experimentation and computation to understand free energy changes in glycoside hydrolase catalysis”
10:00 – 10:30 Carmen Rovira. Universitat de Barcelona (Spain)
“QM/MM studies of protein glycosylation reaction“
10:30 - 11:00 Emilio Martínez-Núñez Universidad de Santiago de Compostela (Spain)
“Discovering reaction mechanims with automated computational methods“
11:00 – 11:30 Brunch break
Chair: Kemel Arafet
11:30 – 12:00 Modesto Orozco. IRB Barcelona (Spain)
“Fluorine, a game-changing atom in nucleic acid chemistry”
12:00 – 12:30 Juan José Nogueira. Universidad Autónoma de Madrid (Spain)
“Sampling and Environment: Essential Ingredients for Biological Modelling “
12:30 – 13:00 Maciej Szaleniec. Jerzy Haber Institute of Catalysis and Surface Chemistry, Polish Academy
of Sciences Cracow. (Poland)
“Mining anaerobic bacteria for unusual enzymes – experiment and modelling“
13:00 – 13:13 “Concluding remarks”
13:15 - 15:00 Lunch at Cafeteria