Planning
| Time |
Event |
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08:30 - 08:50
|
Registration |
|
|
08:50 - 09:30
|
Identification of protein functional regions - Ivan Coluzza, CIC biomaGUNE, Spain |
|
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09:30 - 10:10
|
Design of polymeric building blocks: Coarse graining, multiscale and theoretical predictions - Barbara Capone, Roma Tre University, Italy |
|
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10:10 - 10:30
|
Simulating T=1 and T=3 capsid self-assembly - Dennis Rapaport, Department of Physics, Bar-Ilan University, Israel |
|
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10:30 - 10:50
|
Coffee break |
|
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10:50 - 11:30
|
Membrane shredding, poration, and fusion studied with molecular simulations - Ramachandra M Bhaskara, Max Planck Institute of Biophysics, Department of Theoretical Biophysics, Germany |
|
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11:30 - 12:10
|
Atomistic Simulation of Biomolecular Function: Ribosomal Translation, Ligand Binding Heterogeneity, and a Dynasome Perspective - Helmut Grubmüller, Max Planck Institute for Biophysical Chemistry, Theoretical and Computational Biophysics Department, Germany |
|
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12:10 - 14:00
|
Lunch |
|
|
14:00 - 14:40
|
Integrative, information-driven modelling of biomolecular complexes - Alexandre Bonvin, Utrecht University, Faculty of Science (UU), Netherlands |
|
|
14:40 - 15:20
|
Theoretical Characterization of Protein Folding Dynamics: Connecting Atomist Model with Time-Resolved Spectroscopy Data - Pietro Faccioli, University of Trento, Italy |
|
|
15:20 - 15:40
|
Accurate calculation of protein folding energetics by difference - Javier Sancho, Institute for Biocomputation and Physics of Complex Systems (BIFI), Spain |
|
|
15:40 - 16:10
|
Coffee break |
|
|
18:30 - 20:00
|
Cocktail |
|
| Time |
Event |
|
|
08:50 - 09:30
|
Leveraging structural data by decoupling structure thermodynamics and dynamics - Frederic Cazals, ABS, France |
|
|
09:30 - 10:10
|
Multiscale Simulation of Protein Assemblies - Gregory Voth, Department of Chemistry, James Franck Institute, and Institute for Biophysical Dynamics, The University of Chicago, Chicago, IL, USA |
|
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10:10 - 10:30
|
Molecular Transport Through Nanopores: Bridging Simulations and Experiment. - Igor Bodrenko, Department of Physics, University of Cagliari, Italy |
|
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10:30 - 10:50
|
Coffee break |
|
|
10:50 - 11:30
|
Simulating nucleoprotein complexes: chromatin and ribosomes - Karissa Sanbonmatsu, Los Alamos National Laboratory, USA |
|
|
11:30 - 12:10
|
Crowding in the cellular context: Tales of Clusters and Dynamics - Michael Feig, Department of Biochemistry & Molecular Biology, Michigan State University, USA |
|
|
12:10 - 14:00
|
Lunch |
|
|
14:00 - 14:40
|
Predicting the structure of RBP recognition elements - Francois Major, Université de Montréal, Canada |
|
|
14:40 - 15:00
|
BZip transcription factors modulate DNA supercoiling transitions – potential transcription regulatory mechanism: insights from molecular modelling - Anna Reymer, Department of Chemistry and Molecular Biology, University of Gothenburg, Sweden |
|
|
15:00 - 15:20
|
MD simulation combined to fragment based approach for protein-peptide complex structure prediction - Samuel Murail, CMPLI (Modélisation Computationnelle des Interactions Protéines-Ligand), France |
|
|
15:20 - 15:40
|
Poster Flash Presentations - Sebastian Wingbermühle, Martin Calvelo Souto, Jorge Roel-Touris, Tomas Drsata, Paula Mihaljevic-Juric, Hana Dohnalová |
|
|
15:40 - 16:10
|
Coffee break |
|
| Time |
Event |
|
|
08:50 - 09:30
|
Degeneracy in Molecular Scale Organization of Biological membranes - Anand Srivastava, Molecular Biophysics Unit, Indian Institute of Science, Bangalore, India |
|
|
09:30 - 10:10
|
Focusing the Computational Microscope on Bacterial Cell Envelopes - Syma Khalid, University of Southampton, United Kingdom |
|
|
10:10 - 10:30
|
Reweighted-Probability Enhanced Sampling: a reversed perspective on metadynamics - Michele Invernizzi, ETH Zurich, Physics Department, Switzerland |
|
|
10:30 - 10:50
|
Coffee break |
|
|
10:50 - 11:30
|
Combining computational and experimental approaches to comprehend the “how” and “why” of bacterial transcriptional regulation - Peter Freddolino, University of Michigan, USA |
|
|
11:30 - 12:10
|
Understanding the interplay between RNA molecular flexibility, structure and chemical probing using all-atom molecular dynamics simulations - Elisa Frezza, Cible Thérapeutique et Conception de Médicaments, Université de Paris |
|
|
12:10 - 14:00
|
Lunch |
|
|
14:00 - 14:40
|
Multifunnel energy landscapes - how multiple functions are encoded in biomolecules - Konstantin Roeder, University of Cambridge, UK |
|
|
14:40 - 15:20
|
Multiscale modelling of RNA and DNA structural motifs - Filip Lankas, Department of Informatics and Chemistry, University of Chemistry and Technology Prague, Czech Republic |
|
|
15:20 - 15:50
|
Coffee break |
|
|
15:50 - 16:30
|
Exploring RNA flexibility through a coarse-grained model and its coupling to experimental data - Samuela Pasquali, Cible Thérapeutique et Conception de Médicaments, Université de Paris, France |
|
|
16:30 - 16:50
|
Exploring macromolecular machine mechanisms with numerical tools - Chantal Prevost, Laboratoire de biochimie théorique, France |
|
| Time |
Event |
|
|
08:50 - 09:30
|
Improving the performance of the RNA AMBER force field by tuning hydrogen bonding interactions - Jiri Sponer, Institute of Biophysics of the Czech Academy of Sciences, Czech Republic |
|
|
09:30 - 10:10
|
Possibilities and current limitations of joining MD simulations and experiments: the cases of amyloid aggregation and membrane binding proteins - Birgit Strodel, Jülich Research Centre, ICS-6: Structural Biochemistry, Heinrich Heine University Düsseldorf, Institute of Theoretical and Computational Chemistry, Germany |
|
|
10:10 - 10:30
|
Getting divalent ion–biomolecule interactions right in Molecular Dynamics simulations - Elise Duboué-Dijon, Laboratoire de biochimie théorique, France |
|
|
10:30 - 10:50
|
Coffee break |
|
|
10:50 - 11:30
|
Combining diverse information and techniques to understand biological function - Mara Prentiss, Harvard University, USA |
|
|
11:30 - 12:10
|
A Native Molecular View of Cells by Cryo-ET - Structural Biology done In-Situ - Philipp Erdmann, Max Planck Institute of Biochemistry, Germany |
|
|
12:10 - 14:00
|
Lunch |
|
|
14:00 - 18:00
|
Excusion |
|
|
19:30 - 23:55
|
Social Dinner |
|
| Time |
Event |
|
|
08:50 - 09:30
|
Towards a holistic view of DNA - Modesto Orozco, IRB Barcelona, Spain |
|
|
09:30 - 10:10
|
Multi-Scale Simulations Yield Insight into Protein Diffusion and Stability in Crowded Environments - Stepan Timr, Laboratoire de biochimie théorique, France |
|
|
10:10 - 10:30
|
Understanding biological data via MD: the hIFNγ glycosylation puzzle - Nevena Ilieva, Institute of Mathematics and Informatics, Institute of Information and Communication Technologies at the Bulgarian Academy of Sciences (IICT-BAS), Bulgaria |
|
|
10:30 - 10:50
|
Coffee break |
|
|
10:50 - 11:30
|
Molecular mechanism of RNA helicases - Nicolas Leulliot, Cible Thérapeutique et Conception de Médicaments, Université de Paris, France |
|
|
11:30 - 12:10
|
Integrative approaches for modelling enzyme reaction-modulated assembly of phaseseparated biomolecular condensates - S. Kashif Sadiq, Heidelberg Institute for Theoretical Studies, Germany |
|
|
12:10 - 14:00
|
Lunch |
|
|
14:00 - 14:20
|
The complexity of signal transduction as elucidated by molecular dynamics - Rachid Charbel Maroun, UMR-S U1204, INSERM/Université d'Evry-Val d'Essonne/Université Paris-Saclay, France |
|
|
14:20 - 14:40
|
The atomistic face of the human MHC-I peptide-loading complex - Olivier Fisette, Center for theoretical chemistry, Ruhr-University Bochum, Germany |
|
|
14:40 - 15:20
|
Concluding discussions and future perspectives |
|
|
15:20 - 15:50
|
Coffee break |
|
|
