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:

 
  • Jacqueline Calderón (Friedrich Alexander University Erlangen-Nürnberg)

The structural basis that drives ligand efficacy at the serotonin 5-HT1A receptor

  • Nataliia Dmitrieva (Forschungszentrum Jülich):

Role of structural changes in transport activity of DgoT, a bacterial homolog of VGLUTs

  • Alessandro Nicoli (Leibniz Institute for Food Systems Biology at TUM):

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

The event is supported by

2nd German workshop on structural predictions of membrane proteins: From ion channels to G-protein coupled receptors
Last Modified: 12.06.2024