Speakers
7 Plenary Lectures: (45 min + 5 min questions)
- Anna Peacock (University of Birmingham) "Advancing metalloprotein design for new functions and applications"
- Darrin M. York (Rutgers University, New Jersey) "Diverse Catalytic Strategies of RNA Enzymes: Recurring Themes and New Twists"
- Felix Goñi (University of the Basque Country and Basque Centre for Biophysics) "Travelling to and from between experiments and calculations in biomembranes"
- Pedro A. Fernandes (Universidade do Porto) "Progresses in the Understanding of the Structural and Catalytic Properties of Enzymes and in the Relation Between Them"
- Paolo Carloni (Institute for Advanced Simulations, Jülich) "Multi-scale simulations of neuronal G-protein coupled receptors"
- Oscar Millet (CIC bioGUNE, Derio) "Insights on the 'Venus flytrap mechanism': solution structure and segmental motion of periplasmic binding proteins"
- Silvia Osuna (Universitat de Girona) "Role of conformational dynamics in the evolution of novel enzyme function"
18 Invited Lectures: (25 min + 5 min questions)
- Elena Formoso "How Computational Studies Can Help Elucidating the Bioinorganic Chemistry of Aluminum"
- Francesca Mocci "Hierarchical solvent-mediated coarse-grained model for G-quadruplex DNA"
- Iñaki Tuñon "Enzymatic Transition States"
- Irene Maffucci "On the Origin of the Different Temperature Dependences of Kinetic Isotope Effects in E. Coli Dihydrofolate Reductase and in its Mutants"
- Jitrayut Jitonnom "QM/MM Study on the Catalytic Mechanism of the Binuclear Zinc Enzyme Creatininase Reveals the Role of His178 and the Effect of Glu122Gln Mutation"
- Jaroslav Burda "Reduction process of Pt(IV) complexes"
- Jon I. Mujika "Elucidating the 3D Structure of the Al(III)-Aβ Amyloid Complex: a Computational Strategy in Absence of a Template"
- José Pedro Cerón-Carrasco "Optimising novel anti-cancer drugs with theoretical tools: in search of an in situ activation strategy"
- Kwangho Nam "Multiscale Simulation Studies of Catalytic and Regulatory Mechanisms of Protein Tyrosine Kinases"
- Leif A. Eriksson "UV-B response pathway in green plants modelled using DFT cluster calculations and non-standard MD simulations"
- Maria João Ramos "Advances and Pitfalls in Computational Enzymatic Catalysis"
- Marta Alberto "New frontiers in photodynamic therapy: promising synergistic systems for a combined anticancer approach"
- Natacha Gillet "Functional Role of different Tyrosine Residues of a Prokaryotic (6-4) Photolyase: Ping-Pong between Theory and Experiment"
- Nikolay Blinov "Recent advances in application of 3D molecular theory of solvation for biomolecular simulations"
- Olalla Nieto "Computational Design of New Catalysts for Biomass Valorization"
- Ran Friedman "Specific Ion Effects on the Surface of Biomolecules"
- Sara Capponi "Single-particle and collective dynamics of water confined in the SecY protein nanopore"
- Serdar Durdagi "Development of New Generation AT1 Inhibitors Using Multi-scale Molecular Modeling Approaches"
16 Oral Contributions: (15 min + 5 min questions)
- Abdennour Braka "Binding kinetics prediction by molecular dynamics and transition state theory"
- Alexandra Balaceanu "B-DNA Structural Polymorphism as Directed by the Formation of Unconventional Hydrogen Bonds"
- Angèle Abboud "Characterisation of the structure, flexibility and dynamic of the common GNAT fold of the diverse N-terminal-acetyltransferases family"
- Anna Reymer "Twisting DNA"
- Antonio Francés-Monerris "Hydroxyl radical addition to DNA/RNA nucleobases: a theoretical revision of the molecular mechanisms"
- Dorothée Berthomieu "DFT calculations of Binding Energies and Geometries of Inhibitors with Metallo-β-Lactamases"
- Emmanuelle Bignon "Probing structural behavior of repair enzymes interactiong with clustered damaged DNA by MM-MD simulations"
- Gabriele dalla Torre "Computational approach to aluminum biochemistry"
- Hugo Gattuso "Understanding damaged DNA recognition by proteins involved in repair mechanisms"
- Joanna Bednarska "The modeling of optical properties of metal-responsive probes specific to the two-photon absorption"
- Jon Uranga "Protein Oxidation mechanisms via OH radical"
- J. Javier Ruiz-Pernía "Catalysis and flexibility. The case of Thermotoga Maritima Dihydrofolate Reductase"
- Marco Campetella "Charge Transfer Excitations in TDDFT: a Ghost-Hunter Index"
- Rui Sousa "Investigating the Interactions at the Different Interleukin 15/Receptor Interfaces Through Molecular Dynamics Simulations"
- Sanja Zivanovic "Multi-level strategy for analysis of bioactive drug conformations"
- Titouan Jaunet-Lahary "Extensive study on new potential Rad51 inhibitors within the HSA carrier protein"