NHR@FAU Results Symposium on March 16
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.
Location
Neues Chemikum, Lecture Hall C1, Nikolaus-Fiebiger-Straße 10
Date and Time
Thursday, March 16, 2023, 09:00 – 17:00
Agenda
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Welcome and Introduction NHR@FAU Team |
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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 NHR@FAU Team |