XXX Annual Meeting of
Reference Network of R+D+i on
Theoretical and


Program Download program

This year, the Annual Meeting of the XRQTC focuses on computational tools that are beyond traditional main-stream Computational Chemistry.

Not every problem can be described with Quantum Mechanics or ab initio principles. Many times the complexity, the size, or the time-scale of a process is far beyond what can be modelled with atomistic simulations. But still, in many cases a computational approach can be useful and can be a way to tackle a problem or to interpret experimental information.

Program of the XXX XRQTC annual meeting:

List of invited speakers :

Thursday, June 26
9:00-9:20 Arrival of participants
9:20-9:30 Welcome
Chairperson: Àngels González-Lafont
9:30-10:20 Pythia, the way to polypharmacology
Ignasi Belda
CEO, IntelligentPharma
10:20-10:40 Enzyme-engineering based on computational studies
Sandra Acebes
Barcelona Supercomputing Center, Barcelona
10:40-11:00 Enzyme Size as a Modulator of Macromolecular Crowding Effect in Enzyme Kinetics
Cristina Balcells
Universitat de Barcelona, Barcelona
11:00-11:30 Break
Chairperson: Iberio de P. R. Moreira
11:30-12:20 Quantum Dot Photoactivation by Electron Transfer. Insights from DFT and TDDFT calculations.
Jesus M. Ugalde
Euskal Herriko Unibertsitatea, Donostia
12:20-12:40 Theoretical description of architectures of nanoparticles
Neyvis Almora-Barrios
Institute of Chemical Research of Catalonia, ICIQ, Tarragona
12:40-13:00 A Theoretical Study of the Magnetic Properties of Benzotriazinyl-based Molecular Materials
Maria Fumanal
Universitat de Barcelona, Barcelona
13:00-15:00 Lunch
14:30-15:00 XRQTC Scientific Committee meeting
Chairperson: Miquel Solà
15:00-15:50 Access to Large-Amplitude Protein Motions by Integrating Experimental Data into Computational Approaches
Pau Bernadó
Centre de Biochimie Structurale (CBS), Montpellier
15:50-16:10 Unveiling How an Archetypal Fluorescent Protein Operates: Theoretical Perspective on the Ultrafast Excited- State Dynamics of GFP Variant S65T/H148D
Pau Armengol
Universitat Autònoma de Barcelona, Bellaterra
16:10-16:40 Break
Chairperson: Mar Reguero
16:40-17:00 Redox Properties of Cu-Aβ (1-16) Complexes at Different pH. A Computational Study
Andrea Mirats
Universitat Autònoma de Barcelona, Bellaterra
17:00-17:20 XXX Reunió de la Xarxa de Química Teòrica i Computacional
Rosa Caballol
Universitat Rovira i Virgili, Tarragona
17:20 End of session
Friday, June 27
Chairperson: Josep M. Bofill
09:30-10:20 Molecular Mechanism Behind Atmospheric New Particle Formation
Ismael K. Ortega
Laboratoire PhLAM, Universite de Lille 1, France
10:20-10:40 Nitrile compounds in Titan's atmosphere
Estefanía López
University of Barcelona, Barcelona
10:40-11:00 Simple chemical reactions in 4 He nanodroplets
Arnau Vilà
Universitat de Barcelona, Barcelona
11:00-11:30 Break
Chairperson: Mercè Deumal
11:30-12:05 (De)activation of Ru-based olefin metathesis catalysts
Albert Poater
Universitat de Girona, Girona
12:05-12:40 Integrative Molecular Modeling Study of Artificial Metalloenzymes
Jean-Didier Maréchal
Universitat Autònoma de Barcelona, Bellaterra
12:40-13:00 Binding of M2 channel inhibitors with enhanced sampling methods
Salomé Llabrés
Universitat de Barcelona, Barcelona
13:00-14:30 Lunch
Chairperson: Miquel Moreno
14:30-15:20 Enhanced Sampling of Molecular Dynamics Simulations with Self-learning Collective Variables
Marino Arroyo
Universitat Politècnica de Catalunya, Barcelona
15:20-15:40 Cation-π-cation interactions in proteins
Silvana Pinheiro
Universitat de Barcelona, Barcelona
15:40-16:10 Break
Chairperson: Javier Luque
16:10-16:30 Swarms of Trajectories applied to enzyme catalysis
Melchor Sanchez Martinez
Institut de Química Avançada de Catalunya, CSIC, Barcelona
16:30-16:50 Quantitative study of the eigenstates of a Hydrogen molecule confined inside Single Walled Carbon Nanotubes
Manel Mondelo-Martell
Universitat de Barcelona, Barcelona
16:50-17:00 Closing of the Meeting