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
