ISQBP President's Meeting 2018 will be held in three full days (19th and 21st June). The programme will be composed by a series of invited talks completed with oral presentations from the communications submitted, and a poster session.

ISQBP President's Meeting 2018 (19-21 June)

Tuesday, June 19, 2018

08.30 – 09.00Registration
09.00 – 09.30Welcome from organizers
Session I
09.30 – 10.10Inaugural talk
Computer-Aided Discovery of Enzyme Inhibitors
Bill Jorgensen, Yale University (New Haven, CT, USA)
10.10 - 10.40Coffee Break & informal visit to Posters
10.40 – 11.00Dynamical origins of heat capacity changes in enzyme-catalysed reactions
Marc van der Kamp, School of Biochemistry, University of Bristol (UK)
11.00 – 11.20Ultrafast protein folding under mechanical force: experiments, theory and simulations
David De Sancho (1), Jorg Schonfelder (2), Robert B. Best (3), Raul Pérez-Jiménez (2), Victor Muñoz (4)
(1) Faculty of Chemistry, Euskal Herriko Unibertsitatea / Donostia International Physics Center, Donostia - San Sebastián, Spain, (2) CIC nanoGUNE, Donostia, Spain. (3) Laboratory of Chemical Physics, NIDDK-NIH, Bethesda, Maryland, USA, (4) Department of Bioengineering, University of California (California, USA)
11.20 – 12.002018 Loew's award.
Nathalie Reuter, University of Bergen ( Norway)
12.00 – 12.40Free energy reservoirs: Protein disorder
Bernard M Pettitt, University of Texas Medical Branch (Galveston, TX, USA)
12.40 – 14.30Lunch
Session II
14.30 – 15.10Dynamic docking to investigate thermodynamics and kinetics of drug-target binding
Andrea Cavalli, University of Bologna (Italy)
15.10 – 15.50Structural stability: a design principle for protein-ligand complexes
Xavier Barril, University of Barcelona (Spain)
15.50 – 16.30Zoe Cournia, Biomedical research foundation academy of Athens (Greece)
16.30 – 16.50Using multiscale modelling to study the selective binding of a ligand to de novo designed α-helical barrels
Eric Lang (1,2), Basile Curchod (3), Susanta Haldar (1), Franziska Thomas (4), William Dawson (1), Anthony Burton (1), Gail Bartlett (1), Guto Rhys (1), Derek Woolfson (1,2,5), Adrian Mulholland (1)
(1) School of Chemistry, University of Bristol, UK, (2) BrisSynBio, University of Bristol, UK, (3) Department of Chemistry, Durham University, UK, (4) Institut für Organische und Biomolekulare Chemie, Georg-August-Universität Göttingen, Germany, (5) School of Biochemistry, University of Bristol, UK
16.50 - 18.00Coffee Break & Poster Session
18.00 – 18.40Entropy and enzyme catalysis
Johan Aqvist, Department of Cell & Molecular Biology, Uppsala University, Sweden
18.40End of session remarks

Wednesday June 20, 2018

Session III
09.00 – 09.402018 ISQBP President's award

Fluctuations, entropy and rare events

Michele Parrinello. Computational Science, ETH Zürich and Università della Svizzera italiana, Lugano, Switzerland
09.40 - 10.20Coffee Break & informal visit to Posters
09.40 – 10.20ISQBP executive committee meeting (by invitation only)
10.20 – 11.00Interface Dynamics of Conformational Selection and Proteolytic Susceptibility
Klaus Liedl, Institute of General, Inorganic and Theoretical Chemistry, University of Innsbruck (Austria)
11.00 – 11.30ISQBP General Assembly
11.30 – 12.10Molecular Insights into Biomolecular Reactions from Atomistic Simulations
Markus Meuwly, University of Basel (Switzerland)
12.10 – 12.50Deciphering the Allosteric Modulation of Pentameric Ligand-Gated Ion Channels
Erik Lindahl, Stockholm University (Sweden)
12.50 – 13.10Modeling the dynamics of biochemical systems at the quantum level: the SemiEmpirical Born-Oppenheimer Molecular Dynamics (SEBOMD) approach
Gerald Monard. Laboratoire de Physique et Chimie Théoriques, Universite de Lorraine, Vandoeuvre-les-Nancy, France
13.10 – 14.40Lunch
Session IV
14.40 – 15.20Coarse graining and molecular kinetics from biased simulations
Edina Rosta, King's College London (UK)
15.20 – 16.00Exploring Molecular Mechanisms of Energy-Converting Proteins by Simulations Across Scales
Ville Kaila, Department of Chemistry, Technical University of Munich (TUM), Garching, Germany.
16.00 – 16.20Computer-aided enzyme engineering
Gerard Santiago (1), Victor Guallar (1,2)
(1) Life Sciences, Barcelona Supercomputing Center (BSC), Spain, (2) ICREA, Barcelona, Spain
16.20 – 16.40Assessing drug-binding through simulations of electronic energy transfer
Carles Curutchet. Department of Pharmacy, Pharmaceutical Technology and Physical Chemistry, University of Barcelona, Spain
16.40 – 17.00Accelerating protein folding and biomolecular recognition with enhanced sampling techniques
Ferran Feixas(1), Sílvia Osuna(1), Marc Garcia-Borràs(2)
(1)Institute of Computational Chemistry and Catalysis (IQCC), Universitat de Girona, Girona, Spain, (2) Department of Chemistry and Biochemistry, University of California Los Angeles, USA
17.00 - 10.30Coffee Break & Poster Session
17.30 – 18.10Nuclear receptor structural dynamics
Roland Stote, Institut de Génétique et de Biologie Moléculaire et Cellulaire (Strasbourg, France)
18.10 – 18.50Carme Rovira, University of Barcelona (Spain)
18.50End of session remarks
20.30Congress dinner
Hotel Catalonia Ramblas’ restaurant (Pelai, 28)

Thursday June 21, 2018

Session V
09.00 – 09.40Charlie Brooks, University of Michigan (Michigan, USA)
09.40 – 10.20Sequence-dependent nucleosome dynamics: implications for transcription factor binding
Jan Huertas, Caitlin M. McCarthy, Hans R. Schoeler, Vlad Cojocaru
Cell and Developmental Biology (Computational Structural Biology Project Group), Max Planck Institute for Molecular Biomedicine, Münster, Germany
10.20 - 11.00Coffee Break
11.00 – 11.40There are still some surprises in modeling the structure and dynamics of RNA
Thomas Cheatham, University of Utah (USA)
11.40 – 12.20A view from the double helix
Richard Lavery, IBCP (Lyon, France)
12.20 – 12.40Computations and experiments unveil the reaction mechanism of a RNA-cleaving DNAzyme.
Juan Aranda, Hansel Gómez, Montserrat Terrazas, Modesto Orozco.
Dep. of Structural and Computational Biology, Molecular Modelling and Bioinformatics, IRB Barcelona, Spain
12.40 – 13.00Modelling mechanical properties of recurrent RNA structural motifs
Tomas Drsata (1), Kamila Reblova (2), Lucie Pfeifferova (1), Filip Lankas (1)
(1) Department of Informatics and Chemistry, University of Chemistry and Technology Prague, Czech Republic, (2) CEITEC - Central European Institute of Technology, Brno, Czech Republic
13.00 – 14.40Lunch
Session VI
14.40 – 15.20Laura Masgrau, UAB (Barcelona, Spain)
15.20 – 16.00Adrian Roitberg, University of Florida (Gainesville, FL, USA)
16.20 – 16.40DNA crookedness regulates DNA mechanical properties at short length scales
Alberto Marin-Gonzalez(1), J Guilherme Vilhena(2), Fernando Moreno-Herrero(1), Rubén Pérez(2)
(1) Department of Macromolecular Structures, National Center for Biotechnology (CNB-CSIC), Madrid, Spain, (2)Department of Theoretical Condensed Matter Physics, Universidad Autónoma de Madrid
16.40 – 17.00Modeling pK Shift in DNA Triplex Containing Locked Nucleic Acids
Lennart Nilsson, Yossa Hartono, You Xu, Andrey Karshikoff, Alessandra Villa
Department of Biosciences and Nutrition, Karolinska Institutet, Huddinge, Sweden
17.00Closing remarks

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