Program
February 7
8:00 | Registration at the main entrance to access FZJ |
8:20 | Registration for the workshop at the central library |
8:45 | Welcome address |
Astrid Lambrecht (Member of the board of directors of Forschungszentrum Jülich) | |
Chair: Paolo Carloni | |
9:00 | Keynote Lecture |
Gerhard Hummer (Max Planck Institute of Biophysics, Frankfurt) | |
Molecular simulations in the era of AI and exascale computing | |
10:00 | Peter W. Hildebrand (Leipzig University) |
A structural mechanism of receptor mediated G-protein activation | |
10:30 | Bert de Groot (Max Planck Institute for Multidisciplinary Sciences) |
Molecular dynamics simulations of potassium channels: permeation and gating | |
11:00 | Coffee break |
Chair: Antonella Di Pizio | |
11:30 | Indra Schröder (Jena University Hospital) |
Exploring basics of ion channel gating in viral proteins | |
12:00 | Tim Clark (Friedrich-Alexander-University Erlangen-Nuernberg) |
GPCR metadynamics simulations: binding/unbinding and activation/deactivation | |
Chair: Wojciech Kopec | |
12:30 | Flash talks: |
The structural basis that drives ligand efficacy at the serotonin 5-HT1A receptor
Role of structural changes in transport activity of DgoT, a bacterial homolog of VGLUTs
Modeling and simulations of odorant GPCRs | |
13:00 | Lunch break and poster session |
Chair: Tim Clark | |
14:30 | Andrew Plested (Humboldt University Berlin) |
Simulations of glutamate receptors | |
15:00 | Jana Kusch (Jena University Hospital) |
Ligand- and voltage-dependent gating in HCN pacemaker channels | |
15:30 | Holger Gohlke (Heinrich Heine University Düsseldorf, Forschungszentrum Jülich) |
Integrative modeling of dynamic biomolecular structures | |
16:00 | Wojciech Kopec (Max Planck Institute for Multidisciplinary Sciences, Göttingen) |
Driving Forces underlying Selectivity Filter Gating in the MthK Potassium Channel | |
16:30 | Coffee break |
Chair: Jana Kusch | |
17:00 | Christoph Fahlke (Heinrich Heine University Düsseldorf, Forschungszentrum Jülich) |
Vesicular glutamate transporters are H+-anion exchangers that operate at variable stoichiometry | |
17:30 | Jonas Kaindl (Schrödinger GmbH) |
Enabling AlphaFold2 Models of GPCRs for Structure-Based Drug Design | |
18:00 | Mercedes Alfonso-Prieto (Forschungszentrum Jülich) |
When chemistry meets biophysics: multiscale simulations of fluoride transport |
February 8
Chair: Antonella Di Pizio | |
8.30 | Rebecca Wade (Heidelberg Institute for Theoretical Studies) |
Bridging timescales to predict protein-ligand binding kinetics: Applications to G protein-coupled receptors | |
9.00 | Jens Meiler (Leipzig University, Vanderbilt University) |
Membrane protein structure prediction and ultra large library screening in the age of Artificial Intelligence | |
9:30 | Ana-Nicoleta Bondar (Forschungszentrum Juelich, University of Bucharest) |
Proton binding and allosteric conformational couplings in membrane receptors and transporters | |
10:00 | Coffee break |
Chair: Andrew Plested | |
10:30 | Giulia Rossetti (RWTH Aachen University, Forschungszentrum Jülich) |
GPCRs promiscuity and druggability | |
11:00 | Marcel Bermúdez (University of Münster) |
Development of M3-selective partial agonists guided by dynamics | |
11:30 | Alejandro Giorgetti (University of Verona, Forschungszentrum Jülich) |
SSB Platform: from receptor’s structural modeling to signaling cascades | |
12:00 | Peter Kolb (Philipps University of Marburg) |
GPCR ligands: discovery, analysis, and new opportunities | |
12:45 | Lunch break |
Chair: Ana-Nicoleta Bondar | |
13:15 | Mohsen Sadeghi (Free University of Berlin) |
Large-scale dynamics of peripheral membrane proteins in aggregation and endocytosis | |
13:45 | Jan-Philipp Machtens (Forschungszentrum Jülich) |
Linking conductive chloride transport with secondary-active glutamate transport | |
14:15 | Andrea Rizzi (Forschungszentrum Jülich) |
Towards a QM/MM description of ligand-receptor binding through machine-learning-accelerated simulations | |
14:45 | Vania Calandrini (Forschungszentrum Jülich) |
Towards a mesoscale model of molecular signaling: a generalized Langevin equation-based approach | |
15:15-15:30 | Paolo Carloni and Antonella Di Pizio |
Concluding remarks |