NIC Days: Biomolecular Evolution, Function, and Assembly - Theory Meets Experiment

NIC Days: Biomolecular Evolution, Function, and Assembly - Theory Meets Experiment

24-26 April 2024

Forschungszentrum Jülich
John von Neumann Institute for Computing

At the molecular scale, life is orchestrated by the intricate interplay of many biomolecules. Powerful experimental techniques, molecular simulations on supercomputers and machine learning driven methods fueled by vast biological databases provide a never before experienced insight into the mechanisms and function of biomolecules. These NIC Days brought together a diverse range of world-wide leading experts of the protein and RNA fields, both from theoretical and experimental backgrounds. Their respective expertise covered topics such as AI data-driven but also physics-based models for biomolecules, biomolecular design, folding & dynamics, evolution and structure prediction. We compared approaches and discussed their respective progress and limitations to identify future directions.

Programme

Wednesday, 24 April 2024

8:00 Transfer from Jülich
8:30 Registration
9:00 Welcome Address by Dr. Robert Speck, Jülich Supercomputing Centre
Chair: Alexander Schug
I. Large Biomolecular Simulation
9:10 Helmut Grubmüller, MPI für Multidisziplinäre Naturwissenschaften
Microtubules’ bends, cryo-cool ribosomes, and wet proteins
9:50 Joanna Sulkowska, University of Warsaw
Understanding the mysteries of non-trivial topology in proteins and RNA based on Deep Learning approach and structural biology methods
10:30 Coffee
II. Integrative Molecular Biology
11:10 Simon Ebbinghaus, Ruhr-Universität Bochum
RNA and protein folding stability in cells and condensates
11:50 Ulrike Rehbein, Universität Duisburg-Essen
Stress granule proteins as integrators of metabolic signals at the lysosomes
12:30 Lunch
Chair: Paolo Carloni
14:00 Gerhard Hummer, MPI für Biophysik
Simulations of large pores
14:40 Jochen Hub, Universität des Saarlandes
Hydration shell of proteins from molecular simulations and  high-precision small-angle scattering data: effects of surface chemistry, temperature, and force fields
15:20 Birgit Strodel, Forschungszentrum Jülich
Journey through Amyloid Protein Structures: Mapping Conformational Changes from Disorder to Aggregation with MD Simulations
16:00 Coffee
16:40 Michael Sattler, Technical University of Munich and Helmholtz Munich
NMR and integrative structural biology to study dynamic molecular interactions - from molecular chaperones to splicing regulation
17:20 Ben Schuler, Universität Zürich
Probing the dynamics and interactions of disordered proteins with single-molecule spectroscopy: From disordered complexes to phase separation
18:00 Poster Session (odd) and Reception
20:15 Transfer to Jülich

Thursday, 25 April 2024

8:45 Transfer from Jülich
Chair: Giulia Rossetti
9:10 Richard Börner, Hochschule Mittweida
FRET-guided integrative modelling of non-coding ribonucleic acids
9:50 Michael Kovermann, Universität Konstanz
Combining NMR spectroscopy with MD simulations to determine the conformational landscape of multi-domain proteins at atomic resolution
10:30 Coffee
III. Biomolecular Evolution and AI
11:10 Fabrizio Pucci, Université libre de Bruxelles
Combining structural and coevolutionary information for protein design applications
11:50 Olga Kalinina, Helmholtz-Institut für Pharmazeutische Forschung Saarland
Predicting functional effect of genetic variants and some issues with data leakage in biomedical research
12:30 Group Picture
12:45 Lunch
Chair: Birgit Strodel
14:00 Faruck Morcos, The University of Texas at Dallas
Epistatic models and Latent Generative Landscapes of sequence space as roadmaps for protein functional diversity, evolution, and design
14:40 Marialore Sulpizi, Ruhr-Universität Bochum
Exploring nucleotides complexes in solutions from spectroscopy and ab initio simulations
15:20 José Onuchic, Rice University
The three-dimensional architecture of the human genome: understanding the physical mechanisms controlling gene expression
16:00 Coffee
16:40 Ines Heiland, The Arctic University of Norway
Learning from evolution – from comparative genomics to physiology
17:20 Martin Weigt, Sorbonne Université
Protein evolution in sequence landscapes - from data to models and back
18:00 Poster Session (even) and Reception
20:15 Transfer to Jülich

Friday, 26 April 2024

8:45 Transfer from Jülich
Chair: Irene Vercellino
VI. Protein Folding and Kinetics
9:10 Rebecca Wade, Heidelberger Institut für Theoretische Studien
Towards predicting the effects of protein mutations on binding kinetics
9:50 Coffee / Guided Tour Jülich Supercomputing Centre
10:50 Volkhard Helms, Universität des Saarlandes
Role of accessory membrane proteins in protein translocation across the Sec61 channel
11:30 Elsa Sanchez-Garcia, Technische Universität Dortmund
From biomolecular simulations of nanostructures and function inhibition to machine learning tools for protein engineering
12:10 Alexander Schug, Forschungszentrum Jülich
Final Remarks and Poster Awards
12:30 Lunch
14:00 Transfer to Düren Train Station

Organising Committee

  • Alexander Schug (EMail: al.schug@fz-juelich.de)
  • Alexander Trautmann
  • Martina Kamps
Last Modified: 04.02.2025