TrEnCa 2022 1st-2nd of December, Benicassim, Spain
Thursday, 1st December
9:20 – 9:30 Opening session.
Chair: Vicent Moliner
9:30 – 10:00 Arieh Warshel, Nobel Laureate. University of Southern California, USA.
Current efforts in computer aided enzyme design.
10:00 – 10:30 Miguel Alcalde. Institute of Catalysis, CSIC, Madrid.
Lab evolution or atomistic design? Engineering fungal peroxygenases by different means.
10:30 – 11:00 Alessio Lodola. Università degli Studi di Parma, Italy.
Free-energy simulations for the design of covalent inhibitors.
11:00 – 11:30 Coffee-Tea break
Chair: Sergio Martí
11:30 – 12:00 Donald Hilvert. ETH Zürich, Switzerland
High-throughput enzyme evolution.
12:00 – 12:30 Marc García-Borrás. IQCC. Universitat de Girona, Spain
Computational modelling for the characterization of biocatalytic intermediates and rational enzyme design.
12:30 – 13:00 Per-Olof Syrén. KTH Royal Institute of Technology, Stockholm, Sweden
Sequence-based protein engineering for synthetic biology applications.
13:00 – 15:00 Lunch
Chair: Raquel Castillo
15:00 – 15:30 Adrian Mulholland. University of Bristol, United Kingdom
Multiscale simulation for enzyme design and drug resistance.
15:30 – 16:00 Ian H. Williams. University of Bath, United Kingdom
Fundamentalist vs. canonical descriptions of isotope effects in enzymic reactivity.
16:00 – 16:30 Dan Major. Bar-Ilan University, Ramat-Gan, Israel
Understanding Enzymes using Multistate Multiscale Docking with EnzyDock.
16:30 – 17:00 Coffee-Tea break
Chair: Maite Roca
17:00 – 17:30 Rommie Amaro. UC San Diego, La Jolla, USA
In Situ Computational Microscopy of Viruses.
17:30 - 18.00 Ashwin Chari. Max Planck Institut, Göttingen, Germany
Structural Biochemistry and Mechanisms of Large Macromolecular Complexes
18:00 - 18:30 David Tezé. Technical University of Denmark
Catalytic glycosylation.
20:30 – 24:00 Dinner
Friday, 2nd December
Chair: Katarzyna Świderek
9:30 – 10:00 Edina Rosta. University College London, United Kingdom
Reaction mechanism of oncogenic and wild type Ras.
10:00 – 10:30 Louis Luk. Cardiff University, United Kingdom.
Recombinant and synthetic approaches to new protein chemistry
10:30 - 11:00 Ilaria Armenia. Universidad de Zaragoza, Spain
Thermal-tuning of one-pot multienzymatic cascades by nanoactuation.
11:00 – 11:30 Brunch break
Chair: Kemel Arafet
11:30 – 12:00 Marcin Drąg. Wroclaw University of Science and Technology, Poland
Proteolytic enzymes in drug design and bioimaging.
12:00 – 12:30 Oscar Millet. CIC biomaGUNE. Donostia, Spain
Insights on the ‘Venus flytrap mechanism’: solution structure and segmental motion of periplasmic binding proteins.
12:30 – 12:45 “Concluding remarks”
13:00 - 15:00 Lunch at Cafeteria