MONDAY

(26 June)

TUESDAY

(27 June)

WEDNESDAY

(28 June)

THURSDAY

(29 June)

FRIDAY

(30 June)

Chairman:

P.A. Fernandes

Chairman:

Luca Salassa

Chairwoman:

Maria João Ramos

Chairman:

J.M. Ugalde

9:00-9:50

Plenary Lecture

(Silvia Osuna)

Plenary Lecture

(Anna Peacock)

Plenary Lecture

(Oscar Millet)

Plenary Lecture

(Paolo Carloni)

9:50-10:10

Oral Contribution

(A. Balaceanu)

Oral Contribution

(Jon Uranga)

Oral Contribution

(Angèle Abboud)

Oral Contribution

(T. Jaunet-Lahary)

10:10-10:30

Oral Contribution

(Rui Sousa)

Oral Contribution

(A. Francés-Monerris)

Oral Contribution

(Gabriele dalla Torre)

Oral Contribution

(Anna Reymer)

10:30-11:00

Invited Talk

(Francesca Mocci)

Invited Talk

(Ran Friedman)

Invited Talk

(Elena Formoso)

Invited Talk

(Olalla Nieto)

11:00-11:20

COFFEE BREAK

COFEE BREAK

COFFEE BREAK

COFFEE BREAK

11:20-11:40

Oral Contribution

(E. Bignon)

Oral Contribution

(Abdennour Braka)

Oral Contribution

(Sanja Zivanovic)

Oral Contribution

(J.J. Ruiz-Pernía)

11:40-12:00

Oral Contribution

(Hugo Gattuso)

Oral Contribution

(Marco Campetella)

Oral Contribution

(D. Berthomieu)

Oral Contribution

(Joanna Bednarska)

12:00-12:30

Invited Talk

(Marta Alberto)

Invited Talk

(Iñaki Tuñon)

Invited Talk

(Jon I. Mujika)

Invited Talk

(Jaroslav Burda)

12:30-13:00

Invited Talk

(Leif A. Eriksson)

Invited Talk

(Irene Maffucci)

Invited Talk

(J.P. Cerón-Carrasco)

Invited Talk

(Serdar Durdagi)

13:00-15:00

LUNCH

LUNCH

LUNCH

13:00-13:30

Concluding Remarks

Chairman:

L.A. Eriksson

Chairman:

Iñaki Tuñon

15:30-17:30

Poster Session

15:30-16:20

Plenary Lecture

(P.A. Fernandes)

Plenary Lecture

(Felix Goñi)

16:00-17:00

REGISTRATION

16:20-16:50

Invited Talk

(Natacha Gillet)

Invited Talk

(Jitrayut Jitonnom)

17:00-17:30

WELCOME

16:50-17:10

COFFEE BREAK

COFFEE BREAK

17:30-18:30

Plenary Lecture

(Darrin M. York)

17:10-17:40

Invited Talk

(Nikolay Blinov)

Invited Talk

(Kwangho Nam)

18:30

COCKTAIL

17:40-18:10

Invited Talk

(Sara Capponi)

Invited Talk

(Maria João Ramos)

20:30

DINNER

MONDAY 26 June

16:00-17:00

Registration

17:00-17:30

Welcome Speech

17:30-18:30

Plenary Lecture: "Diverse Catalytic Strategies of RNA Enzymes: Recurring Themes and New Twists" (Darrin M. York)

18:30

COCKTAIL

TUESDAY 27 June

Morning Session 9:00-13:00

Chairman: Pedro A. Fernandes

9:00-9:50

Plenary Lecture: "Role of conformational dynamics in the evolution of novel enzyme function" (Silvia Osuna)

9:50-10:10

Oral Contribution: "B-DNA Structural Polymorphism as Directed by the Formation of Unconventional Hydrogen Bonds" (Alexandra Balaceanu)

10:10-10:30

Oral Contribution: "Investigating the Interactions at the Different Interleukin 15/Receptor Interfaces Through Molecular Dynamics Simulations" (Rui Sousa)

10:30-11:00

Invited Lecture: "Hierarchical solvent-mediated coarse-grained model for G-quadruplex DNA" (Francesca Mocci)

11:00-11:20

Coffee Break

11:20-11:40

Oral Contribution: "Probing structural behavior of repair enzymes interactiong with clustered damaged DNA by MM-MD simulations" (Emmanuelle Bignon)

11:40-12:00

Oral Contribution: "Understanding damaged DNA recognition by proteins involved in repair mechanisms" (Hugo Gattuso)

12:00-12:30

Invited Lecture: "New frontiers in photodynamic therapy: promising synergistic systems for a combined anticancer approach" (Marta Alberto)

12:30-13:00

Invited Lecture: "UV-B response pathway in green plants modelled using DFT cluster calculations and non-standard MD simulations" (Leif A. Eriksson)

13:00-15:00

Lunch at Hotel Costa Vasca

Afertoon Session 15:30-18:10

Chairman: Leif A. Eriksson

15:30-16:20

Plenary Lecture: "Progresses in the Understanding of the Structural and Catalytic Properties of Enzymes and in the Relation Between Them" (Pedro A. Fernandes)

16:20-16:50

Invited Lecture: "Functional Role of different Tyrosine Residues of a Prokaryotic (6-4) Photolyase: Ping-Pong between Theory and Experiment" (Natacha Gillet)

16:50-17:10

Coffee Break

17:10-17:40

Invited Lecture: "Recent advances in application of 3D molecular theory of solvation for biomolecular simulations" (Nikolay Blinov)

17:40-18:10

Invited Lecture: "Single-particle and collective dynamics of water confined in the SecY protein nanopore" (Sara Capponi)

WEDNESDAY 28 June

Morning Session 9:00-13:00

Chairman: Luca Salassa

9:00-9:50

Plenary Lecture:"Advancing metalloprotein design for new functions and applications" (Anna Peacock)

9:50-10:10

Oral Contribution: "Protein Oxidation mechanisms via OH radical" (Jon Uranga)

10:10-10:30

Oral Contribution: "Hydroxyl radical addition to DNA/RNA nucleobases: a theoretical revision of the molecular mechanisms" (Antonio Francés-Monerris)

10:30-11:00

Invited Lecture: "Specific Ion Effects on the Surface of Biomolecules" (Ran Friedman)

11:00-11:20

Coffee Break

11:20-11:40

Oral Contribution: "Binding kinetics prediction by molecular dynamics and transition state theory" (Abdennour Braka)

11:40-12:00

Oral Contribution: "Charge Transfer Excitations in TDDFT: a Ghost-Hunter Index" (Marco Campetella)

12:00-12:30

Invited Lecture: "Enzymatic Transition States" (Iñaki Tuñon)

12:30-13:00

Invited Lecture: "On the Origin of the Different Temperature Dependences of Kinetic Isotope Effects in E. Coli Dihydrofolate Reductase and in its Mutants" (Irene Maffucci)

13:00-15:00

Lunch at Hotel Costa Vasca

Afertoon Session 15:30-18:10

Chairwoman: Maria João Ramos

15:30-16:20

Plenary Lecture: "Travelling to and from between experiments and calculations in biomembranes" (Felix Goñi)

16:20-16:50

Invited Lecture: "QM/MM Study on the Catalytic Mechanism of the Binuclear Zinc Enzyme Creatininase Reveals the Role of His178 and the Effect of Glu122Gln Mutation" (Jitrayut Jitonnom)

16:50-17:10

Coffee Break

17:10-17:40

Invited Lecture: "Multiscale Simulation Studies of Catalytic and Regulatory Mechanisms of Protein Tyrosine Kinases" (Kwangho Nam)

17:40-18:10

Invited Lecture: "Advances and Pitfalls in Computational Enzymatic Catalysis" (Maria João Ramos)

THURSDAY 29 June

Morning Session 9:00-13:00

Chairman: Iñaki Tuñon

9:00-9:50

Plenary Lecture: "Insights on the 'Venus flytrap mechanism': solution structure and segmental motion of periplasmic binding proteins" (Oscar Millet)

9:50-10:10

Oral Contribution: "Characterisation of the structure, flexibility and dynamic of the common GNAT fold of the diverse N-terminal-acetyltransferases family" (Angèle Abboud)

10:10-10:30

Oral Contribution: "Computational approach to aluminum biochemistry" (Gabriele dalla Torre)

10:30-11:00

Invited Lecture: "How Computational Studies Can Help Elucidating the Bioinorganic Chemistry of Aluminum" (Elena Formoso)

11:00-11:20

Coffee Break

11:20-11:40

Oral Contribution: "Multi-level strategy for analysis of bioactive drug conformations" (Sanja Zivanovic)

11:40-12:00

Oral Contribution: "DFT calculations of Binding Energies and Geometries of Inhibitors with Metallo-β-Lactamases" (Dorothée Berthomieu)

12:00-12:30

Invited Lecture: "Elucidating the 3D Structure of the Al(III)-Aβ Amyloid Complex: a Computational Strategy in Absence of a Template" (Jon I. Mujika)

12:30-13:00

Invited Lecture: "Optimising novel anti-cancer drugs with theoretical tools: in search of an in situ activation strategy" (Jose P. Cerón-Carrasco)

13:00-15:00

Lunch at Hotel Costa Vasca

15:30-17:30

Poster Session

20:30

Social Dinner at Cofradía Vasca de Gastonomía

FRIDAY 30 June

Morning Session 9:00-13:00

Chairman: Jesus M. Ugalde

9:00-9:50

Plenary Lecture: "Multi-scale simulations of neuronal G-protein coupled receptors" (Paolo Carloni)

9:50-10:10

Oral Contribution: "Extensive study on new potential Rad51 inhibitors within the HSA carrier protein" (Titouan Jaunet-Lahary)

10:10-10:30

Oral Contribution: "Twisting DNA" (Anna Reymer)

10:30-11:00

Invited Lecture: "Computational Design of New Catalysts for Biomass Valorization" (Olalla Nieto)

11:00-11:20

Coffee Break

11:20-11:40

Oral Contribution: "Catalysis and flexibility. The case of Thermotoga Maritima Dihydrofolate Reductase" (J. Javier Ruiz-Pernía)

11:40-12:00

Oral Contribution: "The modeling of optical properties of metal-responsive probes specific to the two-photon absorption" (Joanna Bednarska)

12:00-12:30

Invited Lecture: "Reduction process of Pt(IV) complexes" (Jaroslav Burda)

12:30-13:00

Invited Lecture: "Development of New Generation AT1 Inhibitors Using Multi-scale Molecular Modeling Approaches" (Serdar Durdagi)

13:30-14:00

Concluding Remarks