NHR@FAU Results Symposium on March 16

Attendees of the Results Symposium on 16 March

On March 16, 2023, NHR@FAU hosts its first in-person “Results Symposium.”

In its first two years of operation, NHR@FAU has invested over 10 million € in HPC systems and the associated infrastructure. The required funds came from a large-scale equipment application to the German Research Foundation (DFG), NHR funding from the federal and local state governments, but also reinforcement funds from the Bavarian Ministry of Science, Research and Art (StMWK) and FAU itself.

The aim of the symposium is to prove that these funds were put to good use. Research groups who used a significant amount of CPU and GPU resources over the last twelve months will present results that were obtained on NHR@FAU systems.


Neues Chemikum, Lecture Hall C1, Nikolaus-Fiebiger-Straße 10

Date and Time

Thursday, March 16, 2023, 09:00 – 17:00


09:00 – 09:15
Welcome and Introduction
09:15 – 09:30
Tim Clark – Ligand bind/unbinding and activation/deactivation free-energy profiles for G-protein coupled receptors
Computer-Chemie-Centrum (CCC), FAU
09:30 – 09:45 Heinrich Sticht – Structure-based design and optimization of ligands for novel antiviral strategies
Professorship for Bioinformatics, FAU
09:45 – 10:00 Julien Steffen – Molecular Dynamics Simulations with Machine Learned Force Fields to Describe the Reactivity of 2D Materials and Liquid Metals
Chair of Theoretical Chemistry, FAU
10:00 – 10:15 Wolfgang Peukert – Direct numerical simulation of fluid flow and particle formation dynamics, Institute of Particle Technology, FAU
10:15 – 10:30 Chang Liu – Results of five projects from the Pattern Recognition Lab
Pattern Recognition Lab, FAU
10:30 – 10:50 Coffee Break
10:50 – 11:05 Felix Löffler – Molecular Simulation of acid-induced Crystal Dissociation
Professorship for Theoretical Chemistry, FAU
11:05 – 11:20 Rainer Böckmann – Immune Receptors under the Computational Microscope: Receptor-Receptor Interaction as Checkpoint in Immune Signaling
Professorship for Computational Biology, FAU
11:20 – 11:35 Michael Engel – Multi-scale modeling and simulation of crystallization processes for materials design at NHR@FAU
Chair of Multiscale Simulation of Particulate Systems, FAU
11:35 – 11:50 Julian Benz – Numerical Simulations of the Aeroacoustic Sound Emissions of  a Prandtlwing Axial Fan
Institute of Fluid Mechanics (LSTM), FAU
11:50 – 12:05 Berhard Kainz – Foundation Models in Medical Image Analysis
Image Data Exploration and Analysis (IDEA) Lab, FAU
12:05 – 13:00 Lunch Break
13:00 – 13:15 Nicolai Kozlowski – Dynasome: Exploring Protein Dynamics Space to Improve Protein Function Prediction
Department of Theoretical and Computational Biophysics/Max Planck Institute for Multidisciplinary Sciences, Göttingen
13:15 – 13:30 Florian Goth – The Algorithms for Lattice Fermions (ALF) Project
Professorship for Theoretical Physics I, Julius-Maximilians-Universität Würzburg
13:30 – 13:45 Roman Höllwieser – The spectrum of charmonium and glueballs: adding the light hadrons
Theoretical Physics, Bergische Universität Wuppertal
13:45 – 14:00 Peter Uhrig – Multimodal Communication meets HPC
Center for Scalable Data Analytics and Artificial Intelligence (ScaDS.AI), TU Dresden
14:00 – 14:15 Sofia Kolin – Nanoseparation of Solvent Mixtures induced by Diffusion in Mesoporous Carbon Materials
Stuttgart Center for Simulation Science, University of Stuttgart
14:15 – 14:35 Coffee Break
14:35 – 14:50 Hossein Batebi – Mechanistic insights into G protein association with a G protein-coupled receptor
Institute of Medical Physics and Biophysics, Leipzig University
14:50 – 15:05 Axel Forslund – Developing a high-accuracy ab initio thermodynamic database
Institute for Materials Science, University of Stuttgart
15:05 – 15:20 Wolfgang Söldner – High precision results from numerical simulations of Quantum Chromodynamics
Faculty of Physics, University of Regensburg
15:20 – 15:35 Noelia Ferruz – De novo protein and enzyme design with unsupervised language models
Department of Structural and Molecular Biology, Molecular Biology Institute of Barcelona (IBMB-CSIC), Deparment of Biochemistry, University of Bayreuth
15:35 – 15:50 Luis Vollmers – Peptide-RNA-Interactions Studied by Molecular Dynamics Simulations
Biomolecular Dynamics, TUM
15:50 – 16:10 Coffee Break
16:10 – 16:25 Nico Staffen – Computational Investigation of GPR3: An orphan receptor with high pharmacological relevance
Chair of Medicinal Chemistry, FAU
16:25 – 16:40 Paul Steinmann – Computational Solid Mechanics Across Scales
Institute of Applied Mechanics, FAU
16:40- 17:00 Closing