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Institute for Advanced Simulation (IAS)

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Preliminary Program

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

08:45Transfer from hotel to FZJ
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)
11:30 - 12:00Coffee break
Session 2
Chair: Mercedes Alfonso-Prieto
12:00 - 12:30Christoph Fahlke (Forschungszentrum Jülich)
12:30 - 13:00Andrew Plested (Humboldt-Universität, Berlin)
AMPA Receptors: from structure to synapse
13:00 - 14:30Buffet Lunch and poster session
Session 3
Chair: Bert de Groot
14:30 - 15:00Marcel Bermudez (Freie Universität, Berlin)
Dynamic interaction pattern for mechanistic insights
in GPCR modulation
15:00 - 15:30Giulia Rossetti (Forschungszentrum Jülich)
15:30 - 16:00Alejandro Giorgetti (University of Verona, FZ Jülich)
A computational platform for Structural Systems Biology
16:00 - 16:30Coffee break
Session 4
Chair: Tim Clark
16:30 - 17:00Patrick Marcinek (Leibniz-LSB@TUM, Munich)
A receptor homology/QSAR model-guided exploration
of the OR5K1/alkylpyrazines relationship
17:00 - 17:30Maik Behrens (Leibniz-LSB@TUM, Munich)
Human bitter taste receptors – the other GPCRs
17:30 - 18:00Mercedes Alfonso-Prieto (Forschungszentrum Jülich)
The bitter side of sweet: multiscale simulations of the
bitter taste receptor TAS2R16
18:00 - 18:30Vania 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
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
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 (Forschungszentrum Jülich)
10:00 - 10:30Coffee break
Session 6
Chair: Christoph Fahlke
10:30 - 11:00Jana Kusch (Jena University)
Studying structure-function relationships
in HCN pacemaker channels
11:00 - 11:30Holger Gohlke (University of Düsseldorf)
Template- and coevolution-based protein structure prediction
using deep neural networks
11:30 - 12:00Han Sun (Leibniz-FMP Berlin)
Dynamics of ion permeation in non-selective cation channels
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)
14:30 - 15:00Paolo Carloni and Antonella Di Pizio
Concluding remarks

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