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Institute for Advanced Simulation (IAS)

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Program


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

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



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

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

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