Program

Tuesday, 26/11/2019
Workshop venue: Rotunda (Room 301), JSC Building (16.4)

08:45	Transfer from hotel to FZJ (for speakers)
09:00 - 09:30	Registration
*Session 1* Chair: Paolo Carloni
09:30 - 10:30	Keynote Lecture Michael Klein (Temple University, Philadelphia, USA) Wetting-Dewetting Transitions and Nature's Way of Sensing Pain
10:30 - 11:00	Bert de Groot (MPI for Biophysical Chemistry, Gottingen) The dynamics of permeation, selectivity and gating in potassium channels
11:00 - 11:30	Jan-Philipp Machtens (Forschungszentrum Jülich) Structural mechanisms of Na⁺: substrate coupling in glutamate transporters
11:30 - 12:00	Coffee break
*Session 2* Chair: Mercedes Alfonso-Prieto
12:00 - 12:30	Christoph Fahlke (Forschungszentrum Jülich) Molecular physiology and pathophysiology of K⁺ coupling in glutamate transporter
12:30 - 13:00	Andrew Plested (Humboldt-Universität, Berlin) AMPA Receptors: from structure to synapse
13:00 - 14:00	Buffet Lunch
14:00 - 15:00	Poster session
*Session 3* Chair: Christoph Fahlke
15:00 - 15:30	Jana Kusch (Jena University) Studying structure-function relationships in HCN pacemaker channels
15:30 - 16:00	Holger Gohlke (Heinrich-Heine-Universität Düsseldorf) Template- and coevolution-based protein structure prediction using deep neural networks
16:00 - 16:30	Han Sun (Leibniz-FMP, Berlin) Dynamics of ion permeation in non-selective cation channels
16:30 - 17:00	Coffee break
*Session 4* Chair: Tim Clark
17:00 - 17:30	Patrick Marcinek (Leibniz-LSB@TUM, Munich) A receptor homology/QSAR model-guided exploration of the OR5K1/alkylpyrazines relationship
17:30 - 18:00	Maik Behrens (Leibniz-LSB@TUM, Munich) Human bitter taste receptors – the other GPCRs
18:00 - 18:30	Mercedes Alfonso-Prieto (Forschungszentrum Jülich) The bitter side of sweet: multiscale simulations of the bitter taste receptor TAS2R16
18:30 - 19:00	Vania Calandrini (Forschungszentrum Jülich) Open-Boundary Molecular Mechanics/Coarse-Grained Framework for Simulations of Low-Resolution G-Protein-Coupled Receptor–Ligand Complexes
19:00	Transfer to Hotel (for speakers)
20:00 - 21:30	Conference Dinner for all speakers

Wednesday, 27/11/2019
Workshop venue: Lecture room 2009, Jülich GRS Building (16.15)

07:45	Transfer from hotel to FZJ (for speakers)
*Session 5* Chair: Antonella di Pizio
08:30 - 09:00	Tim Clark (Erlangen University) Binding sites, binding energies and activation characterization of Class A GPCRs
09:00 - 09:30	Peter Kolb (Marburg University) Utilizing different GPCR conformations for structure-based ligand design
09:30 - 10:00	Riccardo Capelli (Politecnico di Torino, Turin, Italy) Ligand unbinding from the M2 muscarinic receptor: Uncovering molecular recognition exploiting dimensionality reduction and enhanced sampling
10:00 - 10:30	Coffee break
*Session 6* Chair: Bert de Groot
10:30 - 11:00	Marcel Bermudez (Freie Universität, Berlin) Dynamic interaction pattern for mechanistic insights in GPCR modulation
11:00 - 11:30	Giulia Rossetti (Forschungszentrum Jülich) Membrane effects on Protein Dynamics and Pharmacology
11:30 - 12:00	Alejandro Giorgetti (University of Verona & FZ Jülich) A computational platform for structural systems biology
12:00 - 13:00	Buffet lunch
*Session 7* Chair: Mike Klein
13:00 - 14:00	Keynote Lecture Thomas Beck (University of Cincinnati) The CLC chloride channel/transporter family as a challenging laboratory for developing molecular interaction models
14:00 - 14:30	Daria Kokh (Heidelberg Institute for Theoretical Studies) Exploring dynamics and kinetics of ligand unbinding in GPCRs
14:30 - 15:00	Paolo Carloni and Antonella Di Pizio Concluding remarks
15:30	Transfer to Jülich train station (for speakers)