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Forschungsinfrastruktur des RRZE

Linux based HPC compute nodes with large main memory / High performance computer TinyFat
diverse: TinyFat-Cluster
Location: Erlangen
Linux based throughput computer / High performance computer Woody
diverse: Durchsatz-HPC-Cluster
Location: Erlangen
Linux based GPGPU computer / High performance computer TinyGPU
diverse: GPGPU-Cluster
Location: Erlangen
Linux based parallel computer / High performance computer Meggie
Megware: HPC-Cluster 2016 (Constr. year 2016)
Location: Erlangen

Linux based HPC compute nodes with large main memory / High performance computer TinyFat

TinyFat addresses applications with the demand for large main memory and has nodes with three different types:

8 nodes with 2x 2x Intel Xeon E5-2643 v4 (“Broadwell”) @3.4 GHz = 12 cores/24 threads and 256 GB main memory
3 nodes with 2x Intel Xeon E5-2680 v4 (“Broadwell”) @2.4 GHz = 28 cores/56 threads and 512 GB main memory
36 nodes with 2x AMD Rome 7502 @2.5 GHz = 64 cores/128 threads and 512 GM main memory

All nodes have been purchased/financed by specific groups or special projects. These users have priority access and nodes may be reserved exclusively for them.

https://hpc.fau.de/systems-services/systems-documentation-instructions/clusters/tinyfat-cluster/

Linux based throughput computer / High performance computer Woody

The RRZE’s "Woody" is the preferred cluster for serial/single-node throughput jobs.

The cluster has changed significantly over time. You can find more about the history in the section about history. The current hardware configuration looks like this:

70 compute nodes (w11xx nodes) with Xeon E3-1240 v3 CPUs („Haswell“, 4 cores, HT disabled, 3,4 GHz base frequency), 8 GB RAM, 1 TB HDD – from 09/2013
64 compute nodes (w12xx/w13xx nodes) with Xeon E3-1240 v5 CPUs („Skylake“, 4 cores, HT disabled, 3,5 GHz base frequency), 32 GB RAM, 1 TB HDD – from 04/2016 and 01/2017
112 compute nodes (w14xx/w15xx nodes) with Xeon E3-1240 v6 CPUs („Kaby Lake“, 4 cores, HT disabled, 3,7 GHz base frequency), 32 GB RAM, 960 GB SDD – from Q3/2019

https://www.hpc.fau.de/systems-services/systems-documentation-instructions/clusters/woody-cluster/

Linux based GPGPU computer / High performance computer TinyGPU

TinyGPU addresses the increasing demand for GPGPU-accelerated HPC systems and has nodes with six different types of GPUs (mostly of consumer type):

7 nodes with 2x Intel Xeon E5-2620v4 („Broadwell“, 8 Cores@2.1 GHz); 64 GB main memory; 4x NVIDIA Gefroce GTX 1080 (8 GB memory); 1.8 TB SSD
10 nodes with 2x Intel Xeon E5-2620v4 („Broadwell“, 8 Cores@2.1 GHz); 64 GB main memory; 4x NVIDIA Geforce GTX 1080Ti (11 GB memory); 1.8 TB SSD
12 nodes with 2x Intel Xeon Gold 6134 („Skylake“, 8 Cores@3.2 GHz); 96 GB main memory; 4x NVIDIA Geforce RTX 2080 Ti (11 GB memory); 1.8 TB SSD
4 nodes with 2x Intel Xeon Gold 6134 („Skylake“, 8 Cores@3.2 GHz); 96 GB main memory; 4x NVIDIA Tesla V100 (32 GB memory); 2.9 TB SSD
7 nodes with 2x Intel Xeon Gold 6226R („Cascadelake“, 16 Cores@2.9 GHz); 394 GB main memory; 8x NVIDIA Geforce RTX3080 (10 GB memory); 3,8 TB SSD
8 nodes with 2x AMD Epyc 7662 („Rome“, 64 Cores@2,0 GHz); 512 GB main memory; 4x NVIDIA A100 SXM4/Nvlink; 6,4 TB SSD

45 out of the 48 nodes have been purchased/financed by specific groups or special projects. These users have priority access and nodes may be reserved exclusively for them.

https://hpc.fau.de/systems-services/systems-documentation-instructions/clusters/tinygpu-cluster/

Linux based parallel computer / High performance computer Meggie

THE SYSTEM HAS BEEN DECOMISIONED IN FEBRUARY 2026 AFTER ALMOST 10 YEARS OF SUCCESSFUL OPERATION.

The RRZE’s Meggie cluster (manufacturer: Megware) is a high-performance compute resource with high speed interconnect. It is intended for distributed-memory (MPI) or hybrid parallel programs with medium to high communication requirements.

728 compute nodes, each with two Intel Xeon E5-2630v4 „Broadwell“ chips (10 cores per chip) running at 2.2 GHz with 25 MB Shared Cache per chip and 64 GB of RAM.
2 front end nodes with the same CPUs as the compute nodes but 128 GB of RAM.
Lustre-based parallel filesystem with a capacity of almost 1 PB and an aggregated parallel I/O bandwidth of > 9000 MB/s.
Intel OmniPath interconnect with up to 100 GBit/s bandwidth per link and direction.
Measured LINPACK performance of ~481 TFlop/s.

Meggie is a system that is designed for running parallel programs using significantly more than one node.

https://www.hpc.fau.de/systems-services/systems-documentation-instructions/clusters/meggie-cluster/

Publications using Meggie

Boonsawat P., Horn AHC., Steindl K., Baumer A., Joset P., Kraemer D., Bahr A., Ivanovski I., Cabello EM., Papik M., Zweier M., Oneda B., Sirleto P., Burkhardt T., Sticht H., Rauch A.:
Assessing clinical utility of preconception expanded carrier screening regarding residual risk for neurodevelopmental disorders
In: npj Genomic Medicine 7 (2022), Article No.: 45
ISSN: 2056-7944
DOI: 10.1038/s41525-022-00316-x
Patel T., Wagenhäuser A., Eibel C., Hönig T., Zeiser T., Tiwari D.:
What does Power Consumption Behavior of HPC Jobs Reveal?: Demystifying, Quantifying, and Predicting Power Consumption Characteristics
34th IEEE International Parallel and Distributed Processing Symposium, IPDPS 2020 (New Orleans, LA, 2020-05-18 - 2020-05-22)
In: Proceedings - 2020 IEEE 34th International Parallel and Distributed Processing Symposium, IPDPS 2020 2020
DOI: 10.1109/IPDPS47924.2020.00087
Taccardi N., Grabau M., Debuschewitz J., Distaso M., Brandl M., Hock R., Maier F., Papp C., Erhard J., Neiß C., Peukert W., Görling A., Steinrück HP., Wasserscheid P.:
Gallium-rich Pd-Ga phases as supported liquid metal catalysts
In: Nature chemistry 9 (2017), p. 862-867
ISSN: 1755-4349
DOI: 10.1038/nchem.2822
Kettner M., Maisel S., Stumm C., Schwarz M., Schuschke C., Görling A., Libuda J.:
Pd-Ga model SCALMS: Characterization and stability of Pd single atom sites
In: Journal of Catalysis 369 (2019), p. 33-46
ISSN: 0021-9517
DOI: 10.1016/j.jcat.2018.10.027
Turton J., Mölg T., Collier E.:
High-resolution (1 km) Polar WRF output for 79° N Glacier and the northeast of Greenland from 2014 to 2018
In: Earth System Science Data 12 (2020), p. 1191-1202
ISSN: 1866-3508
DOI: 10.5194/essd-12-1191-2020
URL: https://www.earth-syst-sci-data.net/12/1191/2020/essd-12-1191-2020.html
Conrad M., Söldner C., Miao Y., Sticht H.:
Agonist binding and g protein coupling in histamine h2 receptor: A molecular dynamics study
In: International Journal of Molecular Sciences 21 (2020), p. 1-18
ISSN: 1422-0067
DOI: 10.3390/ijms21186693
Sadeghi H., Döllinger M., Kaltenbacher M., Kniesburges S.:
Aerodynamic impact of the ventricular folds in computational larynx models
In: Journal of the Acoustical Society of America 145 (2019), p. 2376-2387
ISSN: 0001-4966
DOI: 10.1121/1.5098775
Schuschke C., Fromm L., Träg J., Stumm C., Hohner C., Eschenbacher R., Grau S., Zahn D., Görling A., Bauer T., Libuda J.:
A Molecular View of the Ionic Liquid Catalyst Interface of SCILLs: Coverage-Dependent Adsorption Motifs of [C4C1Pyr][NTf2] on Pd Single Crystals and Nanoparticles
In: Journal of Physical Chemistry C (2021)
ISSN: 1932-7447
DOI: 10.1021/acs.jpcc.1c02131
Höring C., Conrad M., Söldner C., Wang J., Sticht H., Strasser A., Miao Y.:
Specific engineered G protein coupling to histamine receptors revealed from cellular assay experiments and accelerated molecular dynamics simulations
In: International Journal of Molecular Sciences 22 (2021), Article No.: 10047
ISSN: 1422-0067
DOI: 10.3390/ijms221810047
Namakchian M., Kaßler K., Sticht H., Hensel M., Deiwick J.:
Structure-based functional analysis of effector protein SifA in living cells reveals motifs important for Salmonella intracellular proliferation
In: International Journal of Medical Microbiology 308 (2018), p. 84-96
ISSN: 1438-4221
DOI: 10.1016/j.ijmm.2017.09.004
Duchstein P., Ectors P., Zahn D.:
Molecular simulations of crystal growth: From understanding to tailoring
In: Advances in Inorganic Chemistry 73 (2019), p. 507-529
ISSN: 0898-8838
DOI: 10.1016/bs.adioch.2018.11.004
Trushin E., Fromm L., Görling A.:
Assessment of the exact-exchange-only Kohn-Sham method for the calculation of band structures for transition metal oxide and metal halide perovskites
In: Physical Review B 100 (2019)
ISSN: 0163-1829
DOI: 10.1103/PhysRevB.100.075205
Werner L., Rettinger C., Rüde U.:
Coupling fully resolved light particles with the lattice Boltzmann method on adaptively refined grids
In: International Journal For Numerical Methods in Fluids (2021)
ISSN: 0271-2091
DOI: 10.1002/fld.5034
Boonsawat P., Asadollahi R., Niedrist D., Steindl K., Begemann A., Joset P., Bhoj EJ., Li D., Zackai E., Vetro A., Barba C., Guerrini R., Whalen S., Keren B., Khan A., Jing D., Palomares Bralo M., Rikeros Orozco E., Hao Q., Schlott Kristiansen B., Zheng B., Donnelly D., Clowes V., Zweier M., Papik M., Siegel G., Sabatino V., Mocera M., Horn AH., Sticht H., Rauch A.:
Deleterious ZNRF3 germline variants cause neurodevelopmental disorders with mirror brain phenotypes via domain-specific effects on Wnt/β-catenin signaling
In: American Journal of Human Genetics (2024)
ISSN: 0002-9297
DOI: 10.1016/j.ajhg.2024.07.016
Sadeghi H., Kniesburges S., Falk S., Kaltenbacher M., Schützenberger A., Döllinger M.:
Towards a clinically applicable computational larynx model
In: Applied Sciences 9 (2019), Article No.: 2288
ISSN: 2076-3417
DOI: 10.3390/app9112288
Söldner C., Horn A., Sticht H.:
Binding of histamine to the H1 receptora molecular dynamics study
In: Journal of Molecular Modeling 24 (2018)
ISSN: 1610-2940
DOI: 10.1007/s00894-018-3873-7
Wonglakhon T., Maisel S., Görling A., Zahn D.:
An embedded atom model for Ga-Pd systems: From intermetallic crystals to liquid alloys
In: Journal of Chemical Physics 154 (2021), Article No.: 014109
ISSN: 0021-9606
DOI: 10.1063/5.0031185
Wassenaar T., Pluhackova K., Moussatova A., Sengupta D., Marrink SJ., Tieleman P., Böckmann R.:
High-throughput simulations of dimer and trimer assembly of membrane proteins. The DAFT approach
In: Journal of Chemical Theory and Computation 11 (2015), p. 2278-2291
ISSN: 1549-9618
DOI: 10.1021/ct5010092
Fliedner A., Gregor A., Ferrazzi F., Ekici AB., Sticht H., Zweier C.:
Loss of PHF6 leads to aberrant development of human neuron-like cells
In: Scientific Reports 10 (2020), Article No.: 19030
ISSN: 2045-2322
DOI: 10.1038/s41598-020-75999-2
Aouane O., Sega M., Baeuerlein B., Avila K., Harting J.:
Inertial focusing of a dilute suspension in pipe flow
In: Physics of Fluids (2022)
ISSN: 1070-6631
DOI: 10.1063/5.0111680
Brandner Giménez A., Bochicchio A., Huster D., Böckmann R.:
Effect of serotonin on membrane domain formation
In: European Biophysics Journal (2021), p. 168-168
ISSN: 0175-7571
Conrad M., Söldner C., Sticht H.:
Effect of Ions and Sequence Variants on the Antagonist Binding Properties of the Histamine H1 Receptor
In: International Journal of Molecular Sciences 23 (2022), Article No.: 1420
ISSN: 1422-0067
DOI: 10.3390/ijms23031420
Wittkämper H., Maisel S., Moritz M., Grabau M., Görling A., Steinrück HP., Papp C.:
Temperature-dependent XPS studies on Ga-In alloys through the melting-point
In: Surface Science 717 (2022), Article No.: 122008
ISSN: 0039-6028
DOI: 10.1016/j.susc.2021.122008
Sandmann A., Sticht H.:
Probing the role of intercalating protein sidechains for kink formation in DNA
In: PLoS ONE 13 (2018)
ISSN: 1932-6203
DOI: 10.1371/journal.pone.0192605
Vintschger E., Kraemer D., Joset P., Horn A., Rauch A., Sticht H., Bachmann-Gagescu R.:
Challenges for the implementation of next generation sequencing-based expanded carrier screening: Lessons learned from the ciliopathies
In: European Journal of Human Genetics (2022)
ISSN: 1018-4813
DOI: 10.1038/s41431-022-01267-8
Ambekar AS., Schwarzmeier C., Rüde U., Buwa V.:
Particle‐resolved turbulent flow in a packed bed: RANS, LES, and DNS simulations
In: AIChE Journal (2022)
ISSN: 0001-1541
DOI: 10.1002/aic.17615
Kratzer E., Schötz S., Maisel S., Blaumeiser D., Khan Antara S., Ewald L., Dotzel D., Haumann M., Görling A., Korth W., Jess A., Retzer T.:
Wilkinson-type catalysts in ionic liquids for hydrogenation of small alkenes: understanding and improving catalyst stability
In: Catalysis: Science and Technology 13 (2023), p. 2053-2069
ISSN: 2044-4753
DOI: 10.1039/d2cy02058k
Söldner C., Horn A., Sticht H.:
Interaction of Glycolipids with the Macrophage Surface Receptor Mincle - a Systematic Molecular Dynamics Study
In: Scientific Reports 8 (2018)
ISSN: 2045-2322
DOI: 10.1038/s41598-018-23624-8
Konieczny A., Conrad M., Ertl FJ., Gleixner J., Gattor AO., Grätz L., Schmidt MF., Neu E., Horn A., Wifling D., Gmeiner P., Clark T., Sticht H., Keller M.:
N-Terminus to Arginine Side-Chain Cyclization of Linear Peptidic Neuropeptide y Y4Receptor Ligands Results in Picomolar Binding Constants
In: Journal of Medicinal Chemistry 64 (2021), p. 16746-16769
ISSN: 0022-2623
DOI: 10.1021/acs.jmedchem.1c01574
Grabau M., Erhard J., Taccardi N., Krick Calderon S., Wasserscheid P., Görling A., Steinrück HP., Papp C.:
Spectroscopic Observation and Molecular Dynamics Simulation of Ga Surface Segregation in Liquid Pd-Ga Alloys
In: Chemistry - A European Journal 23 (2017), p. 17701-17706
ISSN: 0947-6539
DOI: 10.1002/chem.201703627
Averdunk L., Sticht H., Surowy H., Luedecke HJ., Koch-Hogrebe M., Alsaif HS., Kahrizi K., Alzaidan H., Alawam BS., Tohary M., Kraus C., Endele S., Wadman E., Kaplan JD., Efthymiou S., Najmabadi H., Reis A., Alkuraya FS., Wieczorek D.:
The recurrent missense mutation p.(Arg367Trp) in YARS1 causes a distinct neurodevelopmental phenotype
In: Journal of Molecular Medicine (2021)
ISSN: 0946-2716
DOI: 10.1007/s00109-021-02124-9
Aillaud I., Kaniyappan S., Chandupatla RR., Ramirez LM., Alkhashrom S., Eichler J., Horn A., Zweckstetter M., Mandelkow E., Sticht H., Funke SA.:
A novel D-amino acid peptide with therapeutic potential (ISAD1) inhibits aggregation of neurotoxic disease-relevant mutant Tau and prevents Tau toxicity in vitro
In: Alzheimer's Research and Therapy 14 (2022)
ISSN: 1758-9193
DOI: 10.1186/s13195-022-00959-z
Andernach M., Turton J., Mölg T.:
Modeling cloud properties over the 79 N Glacier (Nioghalvfjerdsfjorden, NE Greenland) for an intense summer melt period in 2019
In: Quarterly Journal of the Royal Meteorological Society (2022)
ISSN: 0035-9009
DOI: 10.1002/qj.4374
Rettinger C., Eibl S., Rüde U., Vowinckel B.:
Rheology of mobile sediment beds in laminar shear flow: effects of creep and polydispersity
In: Journal of Fluid Mechanics 932 (2022), p. A1
ISSN: 0022-1120
DOI: 10.1017/jfm.2021.870
Raab R., Bohr A., Klede K., Gmeiner B., Eskofier B.:
Estimating Group Means Under Local Differential Privacy
In: Proceedings on Privacy Enhancing Technologies 2025 (2025), p. 236-274
ISSN: 2299-0984
DOI: 10.56553/popets-2025-0129
URL: https://petsymposium.org/popets/2025/popets-2025-0129.php
Kropac E., Mölg T., Cullen NJ., Collier E., Pickler C., Turton J.:
A Detailed, Multi-Scale Assessment of an Atmospheric River Event and Its Impact on Extreme Glacier Melt in the Southern Alps of New Zealand
In: Journal of Geophysical Research: Atmospheres 126 (2021), p. 1-27
ISSN: 2169-897X
DOI: 10.1029/2020JD034217
URL: https://agupubs.onlinelibrary.wiley.com/doi/full/10.1029/2020JD034217
Falk S., Kniesburges S., Janka RM., Grosso R., Becker S., Semmler M., Döllinger M.:
Computational hydrodynamics of a typical 3-fin surfboard setup
In: Journal of Fluids and Structures 90 (2019), p. 297-314
ISSN: 0889-9746
DOI: 10.1016/j.jfluidstructs.2019.07.006
Mölg T., Pickler C.:
A mid-troposphere perspective on the East African climate paradox
In: Environmental Research Letters 17 (2022), Article No.: 084041
ISSN: 1748-9318
DOI: 10.1088/1748-9326/ac8565
Pluhackova K., Sandoval Perez G., Böckmann R.:
A Critical Comparison of Biomembrane Force Fields: Protein-Lipid Interactions at the Membrane Interface.
In: Journal of Chemical Theory and Computation (2017)
ISSN: 1549-9618
DOI: 10.1021/acs.jctc.7b00001
Ge C., Weisse S., Xu B., Dobritzsch D., Viljanen J., Kihlberg J., Do NN., Schneider N., Lanig H., Holmdahl R., Burkhardt H.:
Key interactions in the trimolecular complex consisting of the rheumatoid arthritis-associated DRB1*04:01 molecule, the major glycosylated collagen II peptide and the T-cell receptor
In: Annals of the Rheumatic Diseases (2022)
ISSN: 0003-4967
DOI: 10.1136/annrheumdis-2021-220500
Kropac E., Mölg T., Teichert S.:
The potential of coralline algae as SST proxy and for climate model evaluation: A New Zealand case study
EGU General Assembly 2022 (Wien, 2022-05-23 - 2022-05-27)
DOI: 10.5194/egusphere-egu22-6353
URL: https://meetingorganizer.copernicus.org/EGU22/EGU22-6353.html
Wassenaar T., Pluhackova K., Böckmann R., Marrink SJ., Tieleman P.:
Going backward: A flexible geometric approach to reverse transformation from coarse grained to atomistic models
In: Journal of Chemical Theory and Computation 10 (2014), p. 676-690
ISSN: 1549-9618
DOI: 10.1021/ct400617g
Seeling M., Pöhnl M., Kara S., Horstmann N., Riemer C., Wöhner M., Liang C., Brückner C., Eiring P., Werner A., Biburger M., Altmann L., Schneider M., Amon L., Lehmann C., Lee S., Kunz M., Dudziak D., Schett G., Bäuerle T., Lux A., Tuckermann J., Vögtle T., Nieswandt B., Sauer M., Böckmann R., Nimmerjahn F.:
Immunoglobulin G-dependent inhibition of inflammatory bone remodeling requires pattern recognition receptor Dectin-1
In: Immunity 56 (2023), p. 1046-1063.e7
ISSN: 1074-7613
DOI: 10.1016/j.immuni.2023.02.019
Rettinger C., Rüde U.:
An efficient four-way coupled lattice Boltzmann – discrete element method for fully resolved simulations of particle-laden flows
In: Journal of Computational Physics 453 (2022), Article No.: 110942
ISSN: 0021-9991
DOI: 10.1016/j.jcp.2022.110942
URL: https://www.sciencedirect.com/science/article/pii/S0021999122000043
Heymich ML., Friedlein U., Trollmann M., Schwaiger K., Böckmann R., Pischetsrieder M.:
Generation of antimicrobial peptides Leg1 and Leg2 from chickpea storage protein, active against food spoilage bacteria and foodborne pathogens
In: Food Chemistry 347 (2021), Article No.: 128917
ISSN: 0308-8146
DOI: 10.1016/j.foodchem.2020.128917
Temme F., Turton J., Mölg T., Sauter T.:
Flow Regimes and Föhn Types Characterize the Local Climate of Southern Patagonia
In: Atmosphere 11 (2020), p. 899
ISSN: 2073-4433
DOI: 10.3390/atmos11090899
Gerber CB., Fliedner A., Bartsch O., Berland S., Dewenter M., Haug M., Hayes I., Marin-Reina P., Mark PR., Martinez-Castellano F., Maystadt I., Karadurmus D., Steindl K., Wiesener A., Zweier M., Sticht H., Zweier C.:
Further characterization of Borjeson-Forssman-Lehmann syndrome in females due to de novo variants in PHF6
In: Clinical Genetics (2022)
ISSN: 0009-9163
DOI: 10.1111/cge.14173
Yang T., Yang J., Deng X., Franz E., Fromm L., Taccardi N., Liu Z., Görling A., Wasserscheid P., Brummel O., Libuda J.:
Modifying the Electrocatalytic Selectivity of Oxidation Reactions with Ionic Liquids
In: Angewandte Chemie International Edition (2022)
ISSN: 1433-7851
DOI: 10.1002/anie.202202957
Bochicchio A., Brandner A., Engberg O., Huster D., Böckmann R.:
Spontaneous Membrane Nanodomain Formation in the Absence or Presence of the Neurotransmitter Serotonin
In: Frontiers in Cell and Developmental Biology 8 (2020), Article No.: 601145
ISSN: 2296-634X
DOI: 10.3389/fcell.2020.601145
Hohner C., Fromm L., Schuschke C., Taccardi N., Xu T., Wasserscheid P., Görling A., Libuda J.:
Adsorption Motifs and Molecular Orientation at the Ionic Liquid/Noble Metal Interface: [C(2)C(1)Im][NTf2] on Pt(111)
In: Langmuir 37 (2021), p. 12596-12607
ISSN: 0743-7463
DOI: 10.1021/acs.langmuir.1c01900
Socher E., Conrad M., Heger L., Paulsen F., Sticht H., Zunke F., Arnold P.:
Mutations in the B.1.1.7 SARS-CoV-2 Spike Protein Reduce Receptor-Binding Affinity and Induce a Flexible Link to the Fusion Peptide
In: Biomedicines 9 (2021)
ISSN: 2227-9059
DOI: 10.3390/biomedicines9050525
URL: https://www.mdpi.com/2227-9059/9/5/525/xml
Peters B., Stein J., Klingl S., Sander N., Sandmann A., Taccardi N., Sticht H., Gerlach R., Muller Y., Hensel M.:
Structural and functional dissection reveals distinct roles of Ca2+-binding sites in the giant adhesin SiiE of Salmonella enterica
In: PLoS Pathogens 13 (2017), Article No.: e1006418
ISSN: 1553-7366
DOI: 10.1371/journal.ppat.1006418
URL: https://journals.plos.org/plospathogens/article?id=10.1371/journal.ppat.1006418
Reichstein J., Schötz S., Macht M., Maisel S., Stockinger N., Cuadrado Collados C., Schubert K., Blaumeiser D., Wintzheimer S., Görling A., Thommes M., Zahn D., Libuda J., Bauer T., Mandel K.:
Supraparticles for Bare-Eye H2 Indication and Monitoring: Design, Working Principle, and Molecular Mobility
In: Advanced Functional Materials 32 (2022), Article No.: 2112379
ISSN: 1616-301X
DOI: 10.1002/adfm.202112379
URL: https://onlinelibrary.wiley.com/doi/10.1002/adfm.202112379
Krumbholz M., Dolnik A., Sträng E., Ghete T., Skambraks S., Hutter S., Simonis A., Stegelmann F., Suttorp M., Horn A., Sticht H., Haferlach T., Bullinger L., Metzler M.:
A high proportion of germline variants in pediatric chronic myeloid leukemia
In: Molecular Cancer 23 (2024), Article No.: 206
ISSN: 1476-4598
DOI: 10.1186/s12943-024-02109-5
Appelhof B., Wagner M., Hoefele J., Heinze A., Roser T., Koch-Hogrebe M., Roosendaal SD., Dehghani M., Mehrjardi MYV., Torti E., Houlden H., Maroofian R., Rajabi F., Sticht H., Baas F., Wieczorek D., Abou Jamra R.:
Pontocerebellar hypoplasia due to bi-allelic variants in MINPP1
In: European Journal of Human Genetics 29 (2021), p. 411-421
ISSN: 1018-4813
DOI: 10.1038/s41431-020-00749-x
Saigger M., Sauter T., Schmid C., Collier E., Goger B., Kaser G., Prinz R., Voordendag A., Mölg T.:
A Drifting and Blowing Snow Scheme in the Weather Research and Forecasting Model
In: Journal of Advances in Modeling Earth Systems 16 (2024), Article No.: e2023MS004007
ISSN: 1942-2466
DOI: 10.1029/2023MS004007
Söldner C., Sticht H., Horn A.:
Role of the N-terminus for the stability of an amyloid-β fibril with three-fold symmetry
In: PLoS ONE 12 (2017)
ISSN: 1932-6203
DOI: 10.1371/journal.pone.0186347
Bosch E., Güse E., Kirchner P., Winterpacht A., Walther M., Alders M., Kerkhof J., Ekici AB., Sticht H., Sadikovic B., Reis A., Vasileiou G.:
The missing link: ARID1B non-truncating variants causing Coffin-Siris syndrome due to protein aggregation
In: Human genetics (2024)
ISSN: 0340-6717
DOI: 10.1007/s00439-024-02688-9
Nanadikar MS., Vergel Leon AM., Guo J., van Belle GJ., Jatho A., Philip ES., Brandner A., Böckmann R., Shi R., Zieseniss A., Siemssen CM., Dettmer K., Brodesser S., Schmidtendorf M., Lee J., Wu H., Furdui CM., Brandenburg S., Burgoyne JR., Bogeski I., Riemer J., Chowdhury A., Rehling P., Bruegmann T., Belousov VV., Katschinski DM.:
IDH3γ functions as a redox switch regulating mitochondrial energy metabolism and contractility in the heart
In: Nature Communications 14 (2023), Article No.: 2123
ISSN: 2041-1723
DOI: 10.1038/s41467-023-37744-x
Socher E., Heger L., Paulsen F., Zunke F., Arnold P.:
Molecular dynamics simulations of the delta and omicron SARS-CoV-2 spike – ACE2 complexes reveal distinct changes between both variants
In: Computational and Structural Biotechnology Journal 20 (2022), p. 1168-1176
ISSN: 2001-0370
DOI: 10.1016/j.csbj.2022.02.015
Steiner C., Fromm L., Gebhardt J., LIU Y., Heidenreich A., Hammer N., Görling A., Kivala M., Maier S.:
Host guest chemistry and supramolecular doping in triphenylamine-based covalent frameworks on Au(111)
In: Nanoscale 13 (2021), p. 9798-9807
ISSN: 2040-3364
DOI: 10.1039/d0nr09140e
Falk S., Kniesburges S., Schoder S., Jakubaß B., Maurerlehner P., Echternach M., Kaltenbacher M., Döllinger M.:
3D-FV-FE Aeroacoustic Larynx Model for Investigation of Functional Based Voice Disorders
In: Frontiers in Physiology 12 (2021), Article No.: 616985
ISSN: 1664-042X
DOI: 10.3389/fphys.2021.616985
Schmitt J., Kuckuk S., Köstler H.:
EvoStencils: a grammar-based genetic programming approach for constructing efficient geometric multigrid methods
In: Genetic Programming and Evolvable Machines (2021)
ISSN: 1389-2576
DOI: 10.1007/s10710-021-09412-w
URL: http://link.springer.com/article/10.1007/s10710-021-09412-w
Becker S., Nusser K., Oswald M.:
Aero-Vibro-Acoustic Wind Noise-Simulation Based on the Flow around a Car
In: SAE Technical Papers (2016)
ISSN: 0148-7191
DOI: 10.4271/2016-01-1804
Platzer K., Sticht H., Bupp C., Ganapathi M., Pereira EM., Le Guyader G., Bilan F., Henderson LB., Lemke JR., Taschenberger H., Brose N., Abou Jamra R., Wojcik SM.:
De Novo Missense Variants in SLC32A1 Cause a Developmental and Epileptic Encephalopathy Due to Impaired GABAergic Neurotransmission
In: Annals of Neurology (2022)
ISSN: 0364-5134
DOI: 10.1002/ana.26485
Hanio S., Schlauersbach J., Lenz B., Spiegel F., Böckmann R., Schweins R., Nischang I., Schubert US., Endres S., Pöppler AC., Brandl FP., Smit TM., Kolter K., Meinel L.:
Drug-Induced Dynamics of Bile Colloids
In: Langmuir (2021)
ISSN: 0743-7463
DOI: 10.1021/acs.langmuir.0c02282
Wittkämper H., Maisel S., Wu M., Frisch J., Wilks RG., Grabau M., Spiecker E., Bär M., Görling A., Steinrück HP., Papp C.:
Oxidation induced restructuring of Rh-Ga SCALMS model catalyst systems
In: Journal of Chemical Physics 153 (2020), p. 104702-
ISSN: 0021-9606
DOI: 10.1063/5.0021647
Loh H., Raabgrund A., Schneider MA.:
Experimental Determination of Atomic Scale Structure and Energy-Level Alignment of C60 on CsPbBr3(001)
In: ACS nano (2025)
ISSN: 1936-0851
DOI: 10.1021/acsnano.4c17364
Sansotta S., Zahn D.:
Solvation structure and dynamics of Ag+ in aqueous ammonia solutions: A molecular simulation study
In: Journal of Chemical Physics 147 (2017), Article No.: 114506
ISSN: 0021-9606
DOI: 10.1063/1.5003654
Kirsch S., Böckmann R.:
Coupling of Membrane Nanodomain Formation and Enhanced Electroporation near Phase Transition
In: Biophysical Journal (2019)
ISSN: 0006-3495
DOI: 10.1016/j.bpj.2019.04.024
Wittkämper H., Hock R., Weißer M., Dallmann J., Vogel C., Raman N., Tacardi N., Haumann M., Wasserscheid P., Hsieh TE., Maisel S., Moritz M., Wichmann C., Frisch J., Gorgoi M., Wilks RG., Bär M., Wu M., Spiecker E., Görling A., Unruh T., Steinrück HP., Papp C.:
Isolated Rh atoms in dehydrogenation catalysis
In: Scientific Reports 13 (2023), p. 4458-
ISSN: 2045-2322
DOI: 10.1038/s41598-023-31157-y
Raman N., Maisel S., Grabau M., Taccardi N., Debuschewitz J., Wolf M., Wittkämper H., Bauer T., Wu M., Haumann M., Papp C., Görling A., Spiecker E., Libuda J., Steinrück HP., Wasserscheid P.:
Highly Effective Propane Dehydrogenation Using Ga-Rh Supported Catalytically Active Liquid Metal Solutions
In: ACS Catalysis (2019), p. 9499-9507
ISSN: 2155-5435
DOI: 10.1021/acscatal.9b02459
Bauer T., Maisel S., Blaumeiser D., Vecchietti J., Taccardi N., Wasserscheid P., Bonivardi A., Görling A., Libuda J.:
Operando DRIFTS and DFT Study of Propane Dehydrogenation over Solid- and Liquid-Supported GaxPty Catalysts
In: ACS Catalysis 9 (2019), p. 2842-2853
ISSN: 2155-5435
DOI: 10.1021/acscatal.8b04578
Pröschel M., Kraner M., Horn A., Schäfer L., Sonnewald U., Sticht H.:
Probing the potential of CnaB-type domains for the design of tag/catcher systems
In: PLoS ONE 12 (2017)
ISSN: 1932-6203
DOI: 10.1371/journal.pone.0179740
Söldner C., Horn A., Sticht H.:
A Metadynamics-Based Protocol for the Determination of GPCR-Ligand Binding Modes
In: International Journal of Molecular Sciences 20 (2019)
ISSN: 1422-0067
DOI: 10.3390/ijms20081970
Aouane O., Scagliarini A., Harting J.:
Structure and rheology of suspensions of spherical strain-hardening capsules
In: Journal of Fluid Mechanics 911 (2021), Article No.: A11
ISSN: 0022-1120
DOI: 10.1017/jfm.2020.1040
Beudert M., Hahn L., Horn A., Hauptstein N., Sticht H., Meinel L., Luxenhofer R., Gutmann M., Luehmann T.:
Merging bioresponsive release of insulin-like growth factor I with 3D printable thermogelling hydrogels
In: Journal of Controlled Release 347 (2022), p. 115-126
ISSN: 0168-3659
DOI: 10.1016/j.jconrel.2022.04.028
Klawonn A., Lanser M., Rheinbach O., Wellein G., Wittmann M.:
Energy efficiency of nonlinear domain decomposition methods
In: International Journal of High Performance Computing Applications (2020)
ISSN: 1094-3420
DOI: 10.1177/1094342020953891
Landshuter N., Mölg T., Grießinger J., Bräuning A., Peters T.:
10-year Characteristics of Moisture Source Regions and Their Potential Effect on Seasonal Isotopic Signatures of delta O-18 in Tropical Trees of Southern Ecuador
In: Frontiers in Earth Science 8 (2020)
ISSN: 2296-6463
DOI: 10.3389/feart.2020.604804
Gahbauer S., Pluhackova K., Böckmann R.:
Closely related, yet unique: Distinct homo- and heterodimerization patterns of G protein coupled chemokine receptors and their fine-tuning by cholesterol.
In: PLoS Computational Biology 14 (2018), p. e1006062
ISSN: 1553-734X
DOI: 10.1371/journal.pcbi.1006062
Adhikari R., Massicot S., Fromm L., Talwar T., Gezmis A., Meusel M., Bayer A., Jaekel S., Maier F., Görling A., Steinrück HP.:
Structure and Reactivity of the Ionic Liquid [C(1)C(1)Im][Tf2N] on Cu(111)
In: Topics in Catalysis (2023)
ISSN: 1022-5528
DOI: 10.1007/s11244-023-01801-y
Langheld A., Koziol J., Adelhardt P., Kapfer S., Schmidt KP.:
Scaling at quantum phase transitions above the upper critical dimension
In: SciPost Physics 13 (2022), Article No.: 088
ISSN: 2542-4653
DOI: 10.21468/SciPostPhys.13.4.088
Becher M., Krusche R., Tautz M., Mauss M., Springer N., Krömer F., Becker S.:
Influence of the Gap Flow of Axial Vehicle Cooling Fans on Radiated Narrowband and Broadband Noise
In: Acta Acustica United With Acustica 105 (2019), p. 435-448
ISSN: 1610-1928
DOI: 10.3813/AAA.919326
Pöhnl M., Kluge C., Böckmann R.:
Lipid Bicelles in the Study of Biomembrane Characteristics
In: Journal of Chemical Theory and Computation (2023)
ISSN: 1549-9618
DOI: 10.1021/acs.jctc.3c00085
Peters B., Stein J., Klingl S., Sander N., Sandmann A., Taccardi N., Sticht H., Gerlach RG., Muller Y., Hensel M.:
Structural and functional dissection reveals distinct roles of Ca2+-binding sites in the giant adhesin SiiE of Salmonella enterica
In: PLoS Pathogens 13 (2017), Article No.: e1006418
ISSN: 1553-7366
DOI: 10.1371/journal.ppat.1006418
Breuning C., Böhm J., Markl M., Körner C.:
High-Throughput Numerical Investigation of Process Parameter-Melt Pool Relationships in Electron Beam Powder Bed Fusion
In: Modelling 4 (2023), p. 336-350
ISSN: 2673-3951
DOI: 10.3390/modelling4030019
Schikarski T., Peukert W., Avila M.:
Direct numerical simulation of water–ethanol flows in a T-mixer
In: Chemical Engineering Journal 324 (2017), p. 168-181
ISSN: 1385-8947
DOI: 10.1016/j.cej.2017.04.119
Diewald B., Socher E., Söldner C., Sticht H.:
Conformational Dynamics of Herpesviral NEC Proteins in Different Oligomerization States
In: International Journal of Molecular Sciences 19 (2018)
ISSN: 1422-0067
DOI: 10.3390/ijms19102908
Schikarski T., Trzenschiok H., Peukert W., Avila M.:
Inflow boundary conditions determine T-mixer efficiency
In: Reaction Chemistry & Engineering 4 (2019), p. 559-568
ISSN: 2058-9883
DOI: 10.1039/c8re00208h
Malhis M., Kaniyappan S., Aillaud I., Chandupatla RR., Ramirez LM., Zweckstetter M., Horn A., Mandelkow E., Sticht H., Funke SA.:
Potent Tau Aggregation Inhibitor D-Peptides Selected against Tau-Repeat 2 Using Mirror Image Phage Display
In: ChemBioChem (2021)
ISSN: 1439-4227
DOI: 10.1002/cbic.202100287
Gahbauer S., Böckmann R.:
Comprehensive Characterization of Lipid-Guided G Protein-Coupled Receptor Dimerization.
In: Journal of Physical Chemistry B 124 (2020), p. 2823-2834
ISSN: 1520-6106
DOI: 10.1021/acs.jpcb.0c00062
Yang Z., Fromm L., Sander T., Gebhardt J., Schaub TA., Görling A., Kivala M., Maier S.:
On-Surface Assembly of Hydrogen- and Halogen-Bonded Supramolecular Graphyne-Like Networks
In: Angewandte Chemie International Edition (2020)
ISSN: 1433-7851
DOI: 10.1002/anie.201916708
Wittkämper H., Maisel S., Moritz M., Grabau M., Görling A., Steinrück HP., Papp C.:
Surface oxidation-induced restructuring of liquid Pd-Ga SCALMS model catalysts
In: Physical Chemistry Chemical Physics (2021)
ISSN: 1463-9076
DOI: 10.1039/d1cp02458b
Xiang F., Maisel S., Beniwal S., Akhmetov V., Ruppenstein C., Devarajulu M., Dörr A., Papaianina O., Görling A., Amsharov K., Maier S.:
Planar π-extended cycloparaphenylenes featuring an all-armchair edge topology
In: Nature Chemistry 1^4 (2022), p. 871-876
ISSN: 1755-4330
DOI: 10.1038/s41557-022-00968-3
Frieß M., Pluhackova K., Böckmann R.:
Structural Model of the mIgM B-Cell Receptor Transmembrane Domain From Self-Association Molecular Dynamics Simulations
In: Frontiers in Immunology 9 (2018), Article No.: 2947
ISSN: 1664-3224
DOI: 10.3389/fimmu.2018.02947
URL: https://www.frontiersin.org/articles/10.3389/fimmu.2018.02947/full
Sadeghi H., Kniesburges S., Kaltenbacher M., Schützenberger A., Döllinger M.:
Computational Models of Laryngeal Aerodynamics: Potentials and Numerical Costs
In: Journal of Voice 33 (2019), p. 385-400
ISSN: 0892-1997
DOI: 10.1016/j.jvoice.2018.01.001
Sarcletti M., Vivod D., Luchs T., Rejek T., Portilla Berlanga L., Müller L., Dietrich H., Hirsch A., Zahn D., Halik M.:
Superoleophilic Magnetic Iron Oxide Nanoparticles for Effective Hydrocarbon Removal from Water
In: Advanced Functional Materials (2019)
ISSN: 1616-301X
DOI: 10.1002/adfm.201805742
URL: https://onlinelibrary.wiley.com/doi/10.1002/adfm.201805742
Chachanidze RD., Aouane O., Harting J., Wagner C., Leonetti M.:
Margination of artificially stiffened red blood cells
In: Physical Review Fluids 9 (2024), Article No.: L091101
ISSN: 2469-990X
DOI: 10.1103/PhysRevFluids.9.L091101
Meier A., Bänsch E., Frank F.:
Schur preconditioning of the Stokes equations in channel-dominated domains
In: Computer Methods in Applied Mechanics and Engineering 398 (2022)
ISSN: 0045-7825
DOI: 10.1016/j.cma.2022.115264
Huraskin D., Horn A.:
Alkali ion influence on structure and stability of fibrillar amyloid-beta oligomers
In: Journal of Molecular Modeling 25 (2019), Article No.: 37
ISSN: 1610-2940
DOI: 10.1007/s00894-018-3920-4
Rettinger C., Rüde U.:
Dynamic Load Balancing Techniques for Particulate Flow Simulations
In: Computation 7 (2019)
ISSN: 2079-3197
DOI: 10.3390/computation7010009
URL: https://www.mdpi.com/2079-3197/7/1/9
Bauer U., Fromm L., Weiß C., Bachmann P., Späth F., Düll F., Steinhauer J., Hieringer W., Görling A., Hirsch A., Steinrück HP., Papp C.:
Controlled Catalytic Energy Release of the Norbornadiene/Quadricyclane Molecular Solar Thermal Energy Storage System on Ni(111)
In: Journal of Physical Chemistry C 123 (2019), p. 7654-7664
ISSN: 1932-7447
DOI: 10.1021/acs.jpcc.8b03746
Nusser K., Müller S., Scheit C., Oswald M., Becker S.:
Large Eddy Simulation of the Flow Around a Simplified Car Model
In: Direct and Large-Eddy Simulation X, Springer, 2017, p. 243--249 (ERCOFTAC Series, Vol.24)
ISBN: 978-3-319-63212-4
Bauer M., Eibl S., Godenschwager C., Kohl N., Kuron M., Rettinger C., Schornbaum F., Schwarzmeier C., Thönnes D., Köstler H., Rüde U.:
WALBERLA: A block-structured high-performance framework for multiphysics simulations
In: Computers & Mathematics with Applications (2020)
ISSN: 0898-1221
DOI: 10.1016/j.camwa.2020.01.007
Hilpert F., Liao PC., Franz E., Koch V., Fromm L., Topraksal E., Görling A., Smith AS., Barr M., Bachmann J., Brummel O., Libuda J.:
Mechanistic Insight into Solution-Based Atomic Layer Deposition of CuSCN Provided by In Situ and Ex Situ Methods
In: ACS Applied Materials and Interfaces (2023), p. 19536–19544
ISSN: 1944-8244
DOI: 10.1021/acsami.2c16943
Zanoni P., Steindl K., Sticht H., Oneda B., Joset P., Ivanovski I., Horn AH., Cabello EM., Laube J., Zweier M., Baumer A., Rauch A., Khan N.:
The genetic landscape and clinical implication of pediatric Moyamoya angiopathy in an international cohort
In: European Journal of Human Genetics (2023)
ISSN: 1018-4813
DOI: 10.1038/s41431-023-01320-0
Kicuntod J., Alkhashrom S., Häge S., Diewald B., Müller R., Hahn F., Lischka P., Sticht H., Eichler J., Marschall M.:
Properties of Oligomeric Interaction of the Cytomegalovirus Core Nuclear Egress Complex (NEC) and Its Sensitivity to an NEC Inhibitory Small Molecule
In: Viruses 13 (2021)
ISSN: 1999-4915
DOI: 10.3390/v13030462
Kataev E., Fromm L., Tariq Q., Wechsler D., Williams FJ., Tsud N., Franchi S., Steinrück HP., Görling A., Lytken O.:
Anchoring of phthalic acid on MgO(100)
In: Surface Science 720 (2022), Article No.: 122007
ISSN: 0039-6028
DOI: 10.1016/j.susc.2021.122007
Stanek M., Picard LP., Schmidt M., Kaindl J., Hübner H., Bouvier M., Weikert D., Gmeiner P.:
Hybridization of β-Adrenergic Agonists and Antagonists Confers G Protein Bias
In: Journal of Medicinal Chemistry 62 (2019), p. 5111-5131
ISSN: 0022-2623
DOI: 10.1021/acs.jmedchem.9b00349
Alvermann A., Basermann A., Bungartz HJ., Carbogno C., Ernst D., Fehske H., Futamura Y., Galgon M., Hager G., Huber S., Huckle T., Ida A., Imakura A., Kawai M., Köcher S., Kreutzer M., Kus P., Lang B., Lederer H., Manin V., Marek A., Nakajima K., Nemec L., Reuter K., Rippl M., Röhrig-Zöllner M., Sakurai T., Scheffler M., Scheurer C., Shahzad F., Simoes Brambila D., Thies J., Wellein G.:
Benefits from using mixed precision computations in the ELPA-AEO and ESSEX-II eigensolver projects
In: Japan Journal of Industrial and Applied Mathematics (2019)
ISSN: 0916-7005
DOI: 10.1007/s13160-019-00360-8
Fickenscher G., Fromm L., Görling A., Libuda J.:
Atomic Layer Deposition of HfS2 on Oxide Interfaces: A Model Study on the Initial Nucleation Processes
In: Journal of Physical Chemistry C 126 (2022), p. 21596-21605
ISSN: 1932-7447
DOI: 10.1021/acs.jpcc.2c06293
Nusser K., Becker S.:
Numerical investigation of the fluid structure acoustics interaction on a simplified car model
In: Acta Acustica 5 (2021), p. 22
ISSN: 2681-4617
DOI: 10.1051/aacus/2021014
URL: https://acta-acustica.edpsciences.org/articles/aacus/abs/2021/01/aacus200068/aacus200068.html
Socher E., Conrad M., Heger L., Paulsen F., Sticht H., Zunke F., Arnold P.:
Computational decomposition reveals reshaping of the SARS‐CoV‐2–ACE2 interface among viral variants expressing the N501Y mutation
In: Journal of Cellular Biochemistry (2021)
ISSN: 0730-2312
DOI: 10.1002/jcb.30142
Collier E., Mölg T.:
BAYWRF: A high-resolution present-day climatological atmospheric dataset for Bavaria
In: Earth System Science Data 12 (2020), p. 3097-3112
ISSN: 1866-3508
DOI: 10.5194/essd-12-3097-2020
Bauer U., Fromm L., Weiß C., Späth F., Bachmann P., Düll F., Steinhauer J., Matysik S., Pominov A., Görling A., Hirsch A., Steinrück HP., Papp C.:
Surface chemistry of 2,3-dibromosubstituted norbornadiene/quadricyclane as molecular solar thermal energy storage system on Ni(111)
In: Journal of Chemical Physics 150 (2019), Article No.: 184706
ISSN: 0021-9606
DOI: 10.1063/1.5095583
Mölg T., R. Hardy D., Collier E., Kropac E., Schmid C., J. Cullen N., Kaser G., Prinz R., Winkler M.:
Mesoscale atmospheric circulation controls of local meteorological elevation gradients on Kersten Glacier near Kilimanjaro summit
In: Earth System Dynamics 11 (2020), p. 653-672
ISSN: 2190-4979
DOI: 10.5194/esd-11-653-2020
Rohracker M., Kumar P., Mergheim J.:
A comparative assessment of different adaptive spatial refinement strategies in phase-field fracture models for brittle fracture
In: Forces in Mechanics 10 (2023), p. 100157
ISSN: 2666-3597
DOI: 10.1016/j.finmec.2022.100157
URL: https://www.sciencedirect.com/science/article/pii/S2666359722000853
Xu J., Hu Y., Kaindl J., Risel P., Hübner H., Maeda S., Niu X., Li H., Gmeiner P., Jin C., Kobilka BK.:
Conformational Complexity and Dynamics in a Muscarinic Receptor Revealed by NMR Spectroscopy
In: Molecular Cell 75 (2019), p. 53-65.e7
ISSN: 1097-2765
DOI: 10.1016/j.molcel.2019.04.028

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