Annual Meeting Computational Biology and Drug Design
Computational Applications to Structure-Function and Structure-Activity
Barcelona, 17th June 2025
Program
10.00 Welcome
F. Javier Luque
Chairman: Antonios Kolocouris
10.10 Carles Curutchet (20+5)
Modelling the interplay between structure and spectroscopy in biosystems.
10.35 Anna Chorianopoulou (15+5)
MD simulations and free energy perturbation calculations on A1 and A3 adenosine receptors
10.55 Mireia Gómez (15+5)
Computational assessment of monomeric Aβ folding: Paving the way of aggregation study.
11.15 Coffee Break (Room 0.1 – Edifici Gramenet)
Chairman: Jordi Juárez-Jiménez
11.45 Antonio Viayna (20+5)
Past, present, and future: Navigating my research pathway.
12.10 George Laros (15+5)
Development of new sEHIs as ureas containing adamantane structure.
12.30 Ozge Ergun (15+5)
Characterization of ligand binding in human serum albumin from atomistic energy tranfer simulations
12.50 Enric Gibert (10)
Working in a Biotech? What can I expect?
13.00 – 14.15 Lunch time + coffee (Room 0.1 – Edifici Gramenet)
Chairwoman: Salomé Llabrés
14.15 Carolina Estarellas (20+5)
Human gut microbiota as relevant source for targeting cardiovascular diseases: the case of CutC:CutD complex
14.40 Kyriakos Georgiu (15+5)
Free energy perturbation calculations and MD simulations on P2X7, A1R/A3R, influenza A M2, and MachimeLearning of sEHI.
15.00 Marina Corbella (20+5)
Modelling Dynamics: From protein engineer to drug design
15.25 Maria Kouridaki (20+5)
Design and synthesis of endophilin inhibitors
15.50 Coffee Break (Room 0.1 – Edifici Gramenet)
Chairwoman: Carolina Estarellas
16.20 Charis Dellis (15+5)
Antimicrobial potential of SQ109 analogs and interpretation of their potency using biophhysical methods
16.40 Marina Christofidi (15+5)
CG MD simulations of cholesterol – class A GPCRs
17.00 Javier Vázquez (20+5)
Facing the challenges of exploring ultra-large chemical libraries
17.25 Varbina Ivanova (15+5)
Computational binding mode elucidation of FBW7 E3 ligase fragment hits through multiple-copies association studies (MAS)
17.45 Closing Session
Registration
Registration to this meeting is free of charge but needs to be requested in advance to Prof. Carles Curutchet at carles.curutchet (at) ub.edu
Venue
The meeting will be held at the Torribera Food Science Campus facilities of the Faculty of Pharmacy and Food Sciences of the Universitat de Barcelona:
Sala de Graus – Edifici Gramenet – Campus de l’Alimentació de Torribera, Avda. Prat de la Riba 171, Santa Coloma de Gramenet
The campus can be easily accessed from Singuerlin L9N metro station:
Organizing Committee
Prof. Francisco J. Luque (University of Barcelona)
Prof. Carles Curutchet (University of Barcelona)
Prof. Antonios Kolocouris (National and Kapodistrian University of Athens)
Participants
Dani Alvarez
Irene Álvarez
Aikaterini Barmpidi
Francesca Barrera
Axel Bidon-Chanal
Anna Chorianopoulou
Marina Christofidi
Marina Corbella
Carlos Cruz
Carles Curutchet
Charis Dellis
Blanca Díaz
Ozge Ergun
Carolina Estarellas
Jingqi Fu
Kyriakos Georgiou
Enric Gibert
Tiziana Ginex
Silia Gnesini
Mireia Gómez
Marc Granje
Enric Herrero
Nureni Ipiloju
Varbina Ivanova
Jordi Juárez-Jiménez
Antonios Kolocouris
George Laros
Salomé Llabrés
Ariadna Llop
F. Javier Luque
Brian Medel
Tomás Muóz
Ana Palomares
Albert Plazas
Jordi Pou
Cristina Pubill-Ulldemolins
Paolo Raspa
Alvaro Serrano
Ioannis Stylianakis
Aitor Valdivia
Javier Vázquez
Antonio Viayna