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 – 09.00 | Registration |
09.00 – 09.30 | Welcome from organizers |
Session I | |
09.30 – 10.10 | Inaugural talk Computer-Aided Discovery of Enzyme Inhibitors Bill Jorgensen, Yale University (New Haven, CT, USA) |
10.10 - 10.40 | Coffee Break & informal visit to Posters |
10.40 – 11.00 | Dynamical origins of heat capacity changes in enzyme-catalysed reactions Marc van der Kamp, School of Biochemistry, University of Bristol (UK) |
11.00 – 11.20 | Ultrafast 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 – 12.00 | 2018 Loew's award. |
12.00 – 12.40 | Free energy reservoirs: Protein disorder Bernard M Pettitt, University of Texas Medical Branch (Galveston, TX, USA) |
12.40 – 14.30 | Lunch |
Session II | |
14.30 – 15.10 | Dynamic docking to investigate thermodynamics and kinetics of drug-target binding Andrea Cavalli, University of Bologna & Italian Institute of Technology, Genova, Italy |
15.10 – 15.50 | Structural stability: a design principle for protein-ligand complexes Xavier Barril, University of Barcelona (Spain) |
15.50 – 16.30 | Targeting membrane interfaces for drug and drug delivery design |
16.30 – 16.50 | Using 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 - 18.00 | Coffee Break & Poster Session |
18.00 – 18.40 | Entropy and enzyme catalysis Johan Aqvist, Department of Cell & Molecular Biology, Uppsala University, Sweden |
18.40 | End of session remarks |
Wednesday June 20, 2018
Session III | |
09.00 – 09.40 | 2018 ISQBP President's award Fluctuations, entropy and rare events Michele Parrinello. Computational Science, ETH Zürich and Università della Svizzera italiana, Lugano, Switzerland |
09.40 - 10.20 | Coffee Break & informal visit to Posters |
09.40 – 10.20 | ISQBP executive committee meeting (by invitation only) |
10.20 – 11.00 | Interface Dynamics of Conformational Selection and Proteolytic Susceptibility Klaus Liedl, Institute of General, Inorganic and Theoretical Chemistry, University of Innsbruck (Austria) |
11.00 – 11.30 | ISQBP General Assembly |
11.30 – 12.10 | Reactive Molecular Dynamics for Biological Applications Markus Meuwly, University of Basel (Switzerland) |
12.10 – 12.50 | Deciphering the Allosteric Modulation of Pentameric Ligand-Gated Ion Channels Erik Lindahl, Biochemistry and Biophysics, Stockholm University, Solna, Sweden |
12.50 – 13.10 | Modeling 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 – 14.40 | Lunch |
Session IV | |
14.40 – 15.20 | Coarse graining and molecular kinetics from biased simulations Edina Rosta, Department of Chemistry, King's College London, United Kingdom |
15.20 – 16.00 | Exploring Molecular Mechanisms of Energy-Converting Proteins by Simulations Across Scales Ville Kaila, Department of Chemistry, Technical University of Munich (TUM), Garching, Germany. |
16.00 – 16.20 | Computer-aided enzyme engineering Gerard Santiago (1), Victor Guallar (1,2). (1) Life Sciences, Barcelona Supercomputing Center (BSC), Spain, (2) ICREA, Barcelona, Spain |
16.20 – 16.40 | Assessing drug-binding through simulations of electronic energy transfer Carles Curutchet. Department of Pharmacy, Pharmaceutical Technology and Physical Chemistry, University of Barcelona, Spain |
16.40 – 17.00 | Accelerating 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 - 17.30 | Coffee Break & Poster Session |
17.30 – 18.10 | Nuclear receptor structural dynamics Roland Stote, Institut de Génétique et de Biologie Moléculaire et Cellulaire (Strasbourg, France) |
18.10 – 18.50 | Catalysis by natural and engineered carbohydrate-active enzymes Carme Rovira, University of Barcelona (Spain) |
18.50 | End of session remarks |
20.30 | Congress dinner Hotel Catalonia Ramblas’ restaurant (Pelai, 28) |
Thursday June 21, 2018
Session V | |
09.00 – 09.40 | Exploring combinatorial chemical spaces with Multisite l-Dynamics: ligand discovery and refinement, protein design and pH |
09.40 – 10.00 | Sequence-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 |
10.00 - 10.40 | Coffee Break |
10.40 – 11.20 | There are still some surprises in modeling the structure and dynamics of RNA Thomas Cheatham, Medicinal Chemistry, University of Utah, Salt Lake City, USA |
11.20 – 12.00 | A view from the double helix Richard Lavery, Molecular Microbiology and Structural Biochemistry, Institut de Biologie et Chimie des Protéines, CNRS/Univ. Lyon I, Lyon, France |
12.00 – 12.20 | Modeling 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 |
12.20 – 12.40 | Modelling 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 |
12.40 – 14.20 | Lunch |
Session VI | |
14.20 – 15.00 | Computational studies of carbohydrate-active enzymes |
15.00 – 15.40 | ANAKIN-ME: Using deep learning to develop a fully-transferable and chemically accurate GPU-accelerated potential |
15.40 – 16.00 | DNA 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 |
16.00 – 16.20 | Computations and experiments unveil the reaction mechanism of a RNA-ligating DNAzyme. Juan Aranda, Hansel Gómez, Montserrat Terrazas, Modesto Orozco. Dep. of Structural and Computational Biology, Molecular Modelling and Bioinformatics, IRB Barcelona, Spain |
16.20 | Best Poster prize (sponsored by Nostrum Biodiscovery) Closing remarks |