HPC System Utilization
User projects
From time to time RRZE or now NHR@FAU asks its HPC customers to provide a short report of the work they are doing on the HPC systems. You can find an extensive list of ongoing and past user projects on our User Project Page.
HPC users and usage

RRZE operates big HPC systems (LiMa – shutdown end of 2018, Emmy – shutdown in 09/2022, Meggie, Fritz&Alex – since 2022), a throughput cluster (Woody) and specialized systems (TinyFAT, TinyGPU, Windows HPC – shutdown in June 2018). As of Q4/2022, there are in total are more than 2’000 nodes with more than 90’000 cores and almost 400 TB of (distributed) main memory as well as more than 10 PB of disk storage in five storage systems plus a transparently managed tape library for offline-storage.
Highlights of 2017
In the year 2017 more than 550 accounts from almost 70 groups have been active (i.e. consumed CPU cycles) on RRZE’s HPC systems. This includes scientists from all five faculties of the University, students doing labs as part of their studies or for their final bachelor or master thesis, as well as a few users from regional universities and colleges or external collaborators. In total about 200 million core hours have been delivered to 1.7 million jobs.
Highlights of 2018
The year 2018 was marked by a significant extension of storage capacity through a “shareholder NFS server”. TinyGPU has been extended by several user groups to include up-to-date (consumer) GPUs. But we also had to shutdown two systems (LiMa and Windows HPC). Both were up and running for more than eight years. Over the years, LiMa served more than one thousand users and delivered almost 300 million core hours to 2.6 million jobs.
In the year 2018 almost 600 accounts from more than 70 groups have been active (i.e. consumed CPU cycles) on RRZE’s HPC systems. This includes scientists from all five faculties of the University, students doing labs as part of their studies or for their final bachelor or master thesis, as well as a few users from regional universities and colleges or external collaborators. In total more than 200 million core hours have been delivered to almost 1.6 million jobs.

Highlights of 2019
In the year 2019 more about 530 accounts from 70 groups have been active (i.e. consumed CPU cycles) on RRZE’s HPC systems. This includes again scientists from all five faculties of the University, students doing labs as part of their studies or for their final bachelor or master thesis, as well as a few users from regional universities and colleges or external collaborators. In total about 215 million core hours have been delivered to more than 1.2 million jobs.
Only “minor” hardware extensions occurred during the year 2019: 12 additional nodes with 48 NVidia RZX2080Ti GPUs for TinyGPU (+51%; all financed by individual user groups), yet an other “shareholder NFS server” (+450 TB), and finally an addition of 112 nodes to the Woody throughput cluster (+64%) financed by the ending excellence cluster EAM and an upcoming CRC. The grand proposal for FAU’s next big parallel cluster (4.5 mio EUR) is under review by DFG and we hope to get the approval in early 2020.
Highlights of 2020
In the year 2020 our DFG application was approved and we succeeded with our NHR application. The tender for a big procurement (8 Mio EUR for a parallel computer and GPGPU cluster) was started in autumn. Several groups again financed significant extensions of TinyGPU and TinyFAT. These new nodes also mark the transition from Ubuntu 18.04 to Ubuntu 20.04 and from Torque/maui to Slurm as batch system. Moreover, the HPC storage system for $HOME and $VAULT has been replaced during summer 2020 – significantly increasing the online disk capacity to several PetaBytes.
The number of active accounts and groups further increased to 738 and 83, respectively. This includes again scientists from all five faculties of the University, students doing labs as part of their studies or for their final bachelor or master thesis, as well as a few users from regional universities and colleges or external collaborators. In total about 213 million core hours have been delivered to more than 1.6 million jobs.
Highlights of 2021
Our work in the year 2021 was dominated with the transition of the HPC services from RRZE to NHR@FAU. The newly established Erlangen National Center for High Performance Computing (NHR@FAU) is now not only in charge of the national services but also for all basic Tier3 HPC services of FAU. Dedicated financial resources are available for the basic Tier3 services; however, we exploit as much synergies in purchasing and operating the hardware as well as user services. Thus, from the outside NHR@FAU looks like one unit despite the different financing sources and duties. Besides this smooth transition in the background, also the procurement of the new NHR/Tier3 systems Alex (GPGPU cluster) + Fritz (parallel computer) has been an all year long task. It originally was planned to get Alex + Fritz operational in Q3/2021. However, due the world wide shortage not only of IT equipment but also many other supply, only Alex could be brought into early-access mode by the end of 2021.
The number of active accounts and groups was on a similar level as in the past years. NHR@FAU also could welcome first national users. Luckily, also the staff of NHR@FAU could be increased by several people.
Preliminary highlights of 2022
Alex + Fritz became fully operational and, both, have already been extended by additional nodes. The peak power consumption of all HPC systems on some days exceeds 1 MW. On Fritz we sometimes see in regular production more than 1 PFlop/ sustained performance.
NHR is a major game changer with already 12 large-scale projects, 30 normal projects, and 13 test/porting projects from all over Germany.
Research projects associated with any of the HPC clusters except Alex+Fritz (items occur multiple times if a field is mentioned for multiple clusters) – extracted from FAU’s CRIS database
- Characterization of molecular diffusion in liquids with dissolved gases
- Video-based Re-Identification for Animals
- International Doctoral Program: Measuring and Modelling Mountain glaciers and ice caps in a Changing Climate (M³OCCA)
- Metaprogrammierung für Beschleunigerarchitekturen
- Teilprojekt P12 - Postdoctoral Project: Quantum-to-Continuum Model of Thermoset Fracture
- Dispersion Effects on Reactivity and Chemo-, Regio- and Stereoselectivity in Organocatalysed Domino Reactions: A Joint Experimental and Theoretical Study
- Accurate determination of binary gas diffusion coefficients by using laser-optical measurement methods and molecular dynamics simulations
- GRK 1962: Dynamische Wechselwirkungen an Biologischen Membranen – von Einzelmolekülen zum Gewebe
- The role of SNARE TMDs during exocytosis of secretory granules
- Schädigungsmechanismen und mikrostrukturelle Einflussgrößen auf die Ermüdungslebensdauer metallischer Werkstoffe im VHCF-Bereich
- Substrate impact on flow induced particle motion in laminar shear flow
- Selbstadaption für zeitschrittbasierte Simulationstechniken auf heterogenen HPC-Systemen
- Influence of Topological Anisotropy on the Mechanical Properties of Silicate Glasses
- Characterization of molecular diffusion in liquids with dissolved gases
- Thermophysical Properties of Long-Chained Hydrocarbons, Alcohols, and their Mixtures with Dissolved Gases
- International Doctoral Program: Measuring and Modelling Mountain glaciers and ice caps in a Changing Climate (M³OCCA)
- Characterization of molecular diffusion in liquids with dissolved gases
- Theory
- Teilprojekt P12 - Postdoctoral Project: Quantum-to-Continuum Model of Thermoset Fracture
- Numerical modeling of local material properties and thereof derived process strategies for powder bed based additive manufacturing of bulk metallic glasses (T2)
- Modellgestützte Auswertung von Diffusionsexperimenten an binären Gasgemischen in einer Loschmidt-Zelle
- Mesoscopic simulation of the selective beam melting process
- Pre-standardisation of incremental FIB micro-milling for intrinsic stress evaluation at the sub-micron scale
- Ultra-Skalierbare Multiphysiksimulationen für Erstarrungsprozesse in Metallen
- Cooperative Action of SNARE Peptides in Fusion
- Dispersion Effects on Reactivity and Chemo-, Regio- and Stereoselectivity in Organocatalysed Domino Reactions: A Joint Experimental and Theoretical Study
- Cooperative Action of SNARE Peptides in Fusion
- GRK 1962: Dynamische Wechselwirkungen an Biologischen Membranen – von Einzelmolekülen zum Gewebe
- Energy Oriented Center of Excellence: toward exascale for energy (Performance evaluation, modelling and optimization)
- ExaStencils - Advanced Stencil-Code Engineering
- Large Scale Simulations on Carbon Allotropes (C01)
- Metaprogrammierung für Beschleunigerarchitekturen
- Quantenchemische Untersuchungen zu Bildung, Struktur, Energie und elektronischen Eigenschaften von Carbinen, Fullerenen und Graphenen (C02)
- Process-Oriented Performance Engineering Service Infrastructure for Scientific Software at German HPC Centers
- Detection and Attribution of climate change for the mountain cryosphere: Advancing to the process-level
- Plastic deformation, crack nucleation and fracture in lightweight intermetallic composite materials
- ESSEX - Equipping Sparse Solvers for Exascale
- Equipping Sparse Solvers for Exascale II (ESSEX-II)
- Selbstadaption für zeitschrittbasierte Simulationstechniken auf heterogenen HPC-Systemen
- Fractures across Scales: Integrating Mechanics, Materials Science, Mathematics, Chemistry, and Physics/ Skalenübergreifende Bruchvorgänge: Integration von Mechanik, Materialwissenschaften, Mathematik, Chemie und Physik
- TERRA-NEO - Integrated Co-Design of an Exascale Earth Mantle Modeling Framework
- International Doctoral Program: Measuring and Modelling Mountain glaciers and ice caps in a Changing Climate (M³OCCA)
- EXASTEEL II - Bridging Scales for Multiphase Steels
Research projects associated with the Tier/NHR systems Alex+Fritz (items occur multiple times if a field is mentioned for multiple clusters) – extracted from FAU’s CRIS database
Publications associated with any of the HPC clusters except Alex+Fritz (items occur multiple times if a publication is liked to multiple clusters) – extracted from FAU’s CRIS database
Superlattice approach to doping infinite-layer nickelates
In: Physical Review B 104 (2021)
ISSN: 0163-1829
DOI: 10.1103/PhysRevB.104.165137
, , , , , , , , , , :
Free Energy Landscape of Colloidal Clusters in Spherical Confinement
In: Acs Nano (2019)
ISSN: 1936-0851
DOI: 10.1021/acsnano.9b03039
, , , , , , :
Computing Feasible Points of Bilevel Problems with a Penalty Alternating Direction Method
In: Informs Journal on Computing (2020)
ISSN: 1091-9856
DOI: 10.1287/ijoc.2019.0945
URL: https://pubsonline.informs.org/doi/10.1287/ijoc.2019.0945
, :
Fick diffusion coefficients of binary fluid mixtures consisting of methane, carbon dioxide, and propane via molecular dynamics simulations based on simplified pair-specific ab initio-derived force fields
In: Fluid Phase Equilibria 502 (2019), Article No.: 112257
ISSN: 0378-3812
DOI: 10.1016/j.fluid.2019.112257
, , , , :
Exploiting complete linear descriptions for decentralized power market problems with integralities
In: Mathematical Methods of Operations Research (2022)
ISSN: 1432-2994
DOI: 10.1007/s00186-022-00775-z
URL: https://opus4.kobv.de/opus4-trr154/frontdoor/index/index/docId/279
, , :
Outer Approximation for Global Optimization of Mixed-Integer Quadratic Bilevel Problems
In: Mathematical Programming (2021)
ISSN: 1436-4646
DOI: 10.1007/s10107-020-01601-2
, , :
Achieving Highly Durable Random Alloy Nanocatalysts through Intermetallic Cores
In: ACS nano 13 (2019), p. 4008-4017
ISSN: 1936-0851
DOI: 10.1021/acsnano.8b08007
, , , , , , , :
Adjusting the energy of interfacial states in organic photovoltaics for maximum efficiency
In: Nature Communications 12 (2021), Article No.: 1772
ISSN: 2041-1723
DOI: 10.1038/s41467-021-22032-3
, , , , , , , , , , , , , , , , :
How many sensors are enough? Trajectory optimization using sparse inertial sensor sets
9th World Congress of Biomechanics 2022 Taipei (Taipei, 2022-07-10 - 2022-07-14)
URL: https://www.youtube.com/watch?v=TznVCgK4DF0
, , , :
Magic number colloidal clusters as minimum free energy structures
In: Nature Communications 9 (2018), Article No.: 5259
ISSN: 2041-1723
DOI: 10.1038/s41467-018-07600-4
, , , , , , :
Prediction of the effect of midsole stiffness and energy return using trajectory optimisation
15th biennial Footwear Biomechanics Symposium (Online, 2021-07-21 - 2021-07-23)
In: Footwear Science 2021
DOI: 10.1080/19424280.2021.1917684
URL: https://www.tandfonline.com/doi/full/10.1080/19424280.2021.1917684
, , , , :
Investigation of Cycloparaphenylenes (CPPs) and their Noncovalent Ring-in-Ring and Fullerene-in-Ring Complexes by (Matrix-Assisted) Laser Desorption/Ionization and Density Functional Theory
In: Chemistry - A European Journal (2020)
ISSN: 0947-6539
DOI: 10.1002/chem.202001503
, , , , , :
Anchoring of porphyrins on atomically defined cobalt oxide: In-situ infrared spectroscopy at the electrified solid/liquid interface
In: Surface Science 718 (2022), Article No.: 122013
ISSN: 0039-6028
DOI: 10.1016/j.susc.2021.122013
, , , , , , :
Self-diffusion coefficient and viscosity of methane and carbon dioxide via molecular dynamics simulations based on new ab initio-derived force fields
In: Fluid Phase Equilibria 481 (2019), p. 15-27
ISSN: 0378-3812
DOI: 10.1016/j.fluid.2018.10.011
, , , :
Effect of lattice mismatch and shell thickness on strain in core@shell nanocrystals
In: Nanoscale Advances (2020)
ISSN: 2516-0230
DOI: 10.1039/D0NA00061B
, , , , , , :
Enhancement of the predictive power of molecular dynamics simulations for the determination of self-diffusion coefficient and viscosity demonstrated for propane
In: Fluid Phase Equilibria 496 (2019), p. 69-79
ISSN: 0378-3812
DOI: 10.1016/j.fluid.2019.05.019
, , , :
Computing optimality certificates for convex mixed-integer nonlinear problems
(2021)
URL: https://opus4.kobv.de/opus4-trr154/frontdoor/index/index/docId/476/
, , , , :
Design and Additive Manufacturing of 3D Phononic Band Gap Structures Based on Gradient Based Optimization
In: Materials 10 (2017)
ISSN: 1996-1944
DOI: 10.3390/ma10101125
, , , :
Particle Shape Control via Etching of Core@Shell Nanocrystals
In: ACS nano 12 (2018), p. 9186-9195
ISSN: 1936-0851
DOI: 10.1021/acsnano.8b03759
, :
On Electricity Market Equilibria with Storages: Modeling, Uniqueness, and a Distributed ADMM
In: Computers & Operations Research 114 (2020)
ISSN: 0305-0548
DOI: 10.1016/j.cor.2019.104783
URL: https://www.sciencedirect.com/science/article/abs/pii/S0305054819302254?via=ihub
, , , , , , :
Trajectory Optimization of a 3D Musculoskeletal Model with Inertial Sensors
XXVIII Congress of the International Society of Biomechanics (ISB) (Online, 2021-07-25 - 2021-07-29)
URL: https://www.mad.tf.fau.de/files/2021/07/nitschke_isb_2021_abstract.pdf
, , , , :
Complex Crystals from Size-Disperse Spheres
In: Physical Review Letters 122 (2019)
ISSN: 0031-9007
DOI: 10.1103/PhysRevLett.122.128005
, , , :
Screening Nanographene-Mediated Inter(Porphyrin) Communication to Optimize Inter(Porphyrin–Fullerene) Forces
In: Advanced Energy Materials (2021)
ISSN: 1614-6832
DOI: 10.1002/aenm.202100158
, , , , , , , , , , , :
Facile Access to Challenging ortho-Terphenyls via Merging Two Multi-Step Domino Reactions in One-Pot: A Joint Experimental/Theoretical Study
In: ChemCatChem (2019)
ISSN: 1867-3880
DOI: 10.1002/cctc.201900746
, , , , , :
Progress towards a realistic theoretical description of C60 photoelectron-momentum imaging experiments using time-dependent density-functional theory
In: Physical Review A - Atomic, Molecular, and Optical Physics 91 (2015), Article No.: 042514
ISSN: 1094-1622
DOI: 10.1103/PhysRevA.91.042514
, , , , , , , , , , , , :
Efficient equilibration of hard spheres with Newtonian event chains
In: Journal of Chemical Physics 150 (2019), Article No.: 174108
ISSN: 0021-9606
DOI: 10.1063/1.5090882
, :
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
, , :
Dilated deeply supervised networks for hippocampus segmentation in MRI
Workshop on Bildverarbeitung fur die Medizin, 2019 (Lübeck, 2019-03-17 - 2019-03-19)
In: Thomas M. Deserno, Andreas Maier, Christoph Palm, Heinz Handels, Klaus H. Maier-Hein, Thomas Tolxdorff (ed.): Informatik aktuell 2019
DOI: 10.1007/978-3-658-25326-4_18
, , , :
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
, , , , , , , , , :
Diffusivities in Binary Mixtures of n-Decane, n-Hexadecane, n-Octacosane, 2-Methylpentane, 2,2-Dimethylbutane, Cyclohexane, Benzene, Ethanol, 1-Decanol, Ethyl Butanoate, or n-Hexanoic Acid with Dissolved He or Kr Close to Infinite Dilution
In: Journal of Chemical and Engineering Data 67 (2022), p. 622-635
ISSN: 0021-9568
DOI: 10.1021/acs.jced.1c00922
, , , :
Chemical-recognition-driven selectivity of SnO2-nanowire-based gas sensors
In: Nano Today (2021)
ISSN: 1748-0132
DOI: 10.1016/j.nantod.2021.101265
URL: https://www.sciencedirect.com/science/article/abs/pii/S1748013221001900
, , , , , , , , :
The Influence of Chemical Change on Protein Dynamics: A Case Study with Pyruvate Formate-Lyase
In: Chemistry - A European Journal (2019)
ISSN: 0947-6539
DOI: 10.1002/chem.201900663
, , , , :
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
, , , :
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
, , :
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
, , , , , :
CTC-Based Learning of Chroma Features for Score-Audio Music Retrieval
In: IEEE/ACM Transactions on Audio, Speech and Language Processing 29 (2021), p. 2957-2971
ISSN: 2329-9290
DOI: 10.1109/TASLP.2021.3110137
, :
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
, , , , , , , , , , , , , :
Characterization of a lipid nanoparticle for mRNA delivery using molecular dynamics
In: EUROPEAN BIOPHYSICS JOURNAL WITH BIOPHYSICS LETTERS, NEW YORK: 2021
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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
, , , , , , :
Automated Video-Based Analysis Framework for Behavior Monitoring of Individual Animals in Zoos Using Deep Learning—A Study on Polar Bears
In: Animals 12 (2022), p. 692
ISSN: 2076-2615
DOI: 10.3390/ani12060692
, , , , , , , , , , , , , :
Dynamically Sampled Nonlocal Gradients for Stronger Adversarial Attacks
International Joint Conference on Neural Networks (IJCNN) (Online, 2021-07-18 - 2021-07-22)
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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
, :
Data-Driven Solo Voice Enhancement for Jazz Music Retrieval
In: Proceedings of the IEEE International Conference on Acoustics, Speech, and Signal Processing (ICASSP) 2017
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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
, , :
Using Weakly Aligned Score—Audio Pairs to Train Deep Chroma Models for Cross-Modal Music Retrieval
International Society for Music Information Retrieval Conference
DOI: 10.5281/zenodo.4245400
, :
The remediation of nano-/microplastics from water
In: Materials Today (2021)
ISSN: 1369-7021
DOI: 10.1016/j.mattod.2021.02.020
URL: https://www.sciencedirect.com/science/article/pii/S1369702121000821
, , , , , , , , , , , , , :
Learning low-dimensional embeddings of audio shingles for cross-version retrieval of classical music
In: Applied Sciences 10 (2020), Article No.: 19
ISSN: 2076-3417
DOI: 10.3390/app10010019
, :
Exploring Reactive Conformations of Coenzyme A during Binding and Unbinding to Pyruvate Formate-Lyase
In: Journal of Physical Chemistry A (2019)
ISSN: 1520-5215
DOI: 10.1021/acs.jpca.9b06913
, , , , :
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
, , , , , , , , , , :
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
, , , , :
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
, , , , , , , , , :
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
, , :
mRNA lipid nanoparticle phase transition
In: Biophysical Journal (2022)
ISSN: 0006-3495
DOI: 10.1016/j.bpj.2022.08.037
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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
, , , , , , , , , , :
Learning Audio Representations for Cross-Version Retrieval of Western Classical Music (Dissertation, 2021)
URL: https://nbn-resolving.org/urn:nbn:de:bvb:29-opus4-167774
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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
, , :
21-Hydroxypregnane 21-O-malonylation, a crucial step in cardenolide biosynthesis, can be achieved by substrate-promiscuous BAHD-type phenolic glucoside malonyltransferases from Arabidopsis thaliana and homolog proteins from Digitalis lanata
In: Phytochemistry 187 (2021), Article No.: 112710
ISSN: 0031-9422
DOI: 10.1016/j.phytochem.2021.112710
, , , , , , , , , :
Towards Leitmotif Activity Detection in Opera Recordings
In: Transactions of the International Society for Music Information Retrieval 4 (2021), p. 127-140
ISSN: 2514-3298
DOI: 10.5334/tismir.116
, , :
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
, , , , , , :
Ansätze zur datengetriebenen Transkription einstimmiger Jazzsoli
In: Proceedings of the Deutsche Jahrestagung für Akustik (DAGA), München, Germany: 2018
, , :
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
, , , , , , :
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
, , , , , , , , :
Singing Voice Detection in Opera Recordings: A Case Study on Robustness and Generalization
In: Electronics 10 (2021)
ISSN: 2079-9292
DOI: 10.3390/electronics10101214
, , :
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
, , , , :
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
, , , , , , , , , :
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
, , , , , , , , , :
Deep Learning for Jazz Walking Bass Transcription
In: Proceedings of the AES Conference on Semantic Audio, Erlangen, Germany: 2017
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Tailored solution‐based N‐heterotriangulene thin films: Unravelling the self‐assembly
In: ChemPhysChem (2021), Article No.: cphc.202100164
ISSN: 1439-4235
DOI: 10.1002/cphc.202100164
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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
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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
, , , :
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
, , , , , , , , , :
Pushing Electrons - Which Carbene Ligand for Which Application?
In: Organometallics 37 (2018), p. 275-289
ISSN: 0276-7333
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Host guest chemistry and supramolecular doping in triphenylamine-based covalent frameworks on Au(111)
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A Metadynamics-Based Protocol for the Determination of GPCR-Ligand Binding Modes
In: International Journal of Molecular Sciences 20 (2019)
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Dynamic Load Balancing Techniques for Particulate Flow Simulations
In: Computation 7 (2019)
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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
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Computational Models of Laryngeal Aerodynamics: Potentials and Numerical Costs
In: Journal of Voice 33 (2019), p. 385-400
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Coupling fully resolved light particles with the lattice Boltzmann method on adaptively refined grids
In: International Journal For Numerical Methods in Fluids (2021)
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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
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Computational decomposition reveals reshaping of the SARS‐CoV‐2–ACE2 interface among viral variants expressing the N501Y mutation
In: Journal of Cellular Biochemistry (2021)
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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)
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EvoStencils: a grammar-based genetic programming approach for constructing efficient geometric multigrid methods
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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), Article No.: e2020JD034217
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Rheology of mobile sediment beds in laminar shear flow: effects of creep and polydispersity
In: Journal of Fluid Mechanics 932 (2022), p. A1
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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
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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
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Role of the N-terminus for the stability of an amyloid-β fibril with three-fold symmetry
In: PLoS ONE 12 (2017)
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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
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Binding of histamine to the H1 receptora molecular dynamics study
In: Journal of Molecular Modeling 24 (2018)
ISSN: 1610-2940
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Pd-Ga model SCALMS: Characterization and stability of Pd single atom sites
In: Journal of Catalysis 369 (2019), p. 33-46
ISSN: 0021-9517
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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
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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
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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
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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
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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
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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
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Solvation structure and dynamics of Ag+ in aqueous ammonia solutions: A molecular simulation study
In: Journal of Chemical Physics 147 (2017), Article No.: 114506
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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
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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
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Anchoring of phthalic acid on MgO(100)
In: Surface Science 720 (2022), Article No.: 122007
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DOI: 10.1016/j.susc.2021.122007
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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
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On-Surface Assembly of Hydrogen- and Halogen-Bonded Supramolecular Graphyne-Like Networks
In: Angewandte Chemie International Edition (2020)
ISSN: 1433-7851
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Probing the role of intercalating protein sidechains for kink formation in DNA
In: PLoS ONE 13 (2018)
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Conformational Dynamics of Herpesviral NEC Proteins in Different Oligomerization States
In: International Journal of Molecular Sciences 19 (2018)
ISSN: 1422-0067
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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
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DOI: 10.1063/1.5095583
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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
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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
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Oxidation induced restructuring of Rh-Ga SCALMS model catalyst systems
In: Journal of Chemical Physics 153 (2020), p. 104702-
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DOI: 10.1063/5.0021647
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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
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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
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Surface oxidation-induced restructuring of liquid Pd-Ga SCALMS model catalysts
In: Physical Chemistry Chemical Physics (2021)
ISSN: 1463-9076
DOI: 10.1039/d1cp02458b
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Inflow boundary conditions determine T-mixer efficiency
In: Reaction Chemistry & Engineering 4 (2019), p. 559-568
ISSN: 2058-9883
DOI: 10.1039/c8re00208h
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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
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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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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
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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
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Gallium-rich Pd-Ga phases as supported liquid metal catalysts
In: Nature chemistry 9 (2017), p. 862-867
ISSN: 1755-4349
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Alkali ion influence on structure and stability of fibrillar amyloid-beta oligomers
In: Journal of Molecular Modeling 25 (2019), Article No.: 37
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Energy efficiency of nonlinear domain decomposition methods
In: International Journal of High Performance Computing Applications (2020)
ISSN: 1094-3420
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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
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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
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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
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An embedded atom model for Ga-Pd systems: From intermetallic crystals to liquid alloys
In: Journal of Chemical Physics 154 (2021), Article No.: 014109
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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
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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
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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
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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
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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
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Towards a clinically applicable computational larynx model
In: Applied Sciences 9 (2019), Article No.: 2288
ISSN: 2076-3417
DOI: 10.3390/app9112288
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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
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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
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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
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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
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DOI: 10.1021/acs.jpcc.8b03746
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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
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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
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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
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Structure and rheology of suspensions of spherical strain-hardening capsules
In: Journal of Fluid Mechanics 911 (2021), Article No.: A11
ISSN: 0022-1120
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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
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Direct numerical simulation of water–ethanol flows in a T-mixer
In: Chemical Engineering Journal 324 (2017), p. 168-181
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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
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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
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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
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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
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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
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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
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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
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Publications associated with the Tier/NHR systems Alex+Fritz (items occur multiple times if a field is mentioned for multiple clusters) – extracted from FAU’s CRIS database
mRNA lipid nanoparticle phase transition
In: Biophysical Journal (2022)
ISSN: 0006-3495
DOI: 10.1016/j.bpj.2022.08.037
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Characterization of a lipid nanoparticle for mRNA delivery using molecular dynamics
In: EUROPEAN BIOPHYSICS JOURNAL WITH BIOPHYSICS LETTERS, NEW YORK: 2021
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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
, , , , , , , , :
Towards Super-resolution CEST MRI for Visualization of Small Structures
In: Klaus Maier-Hein, Thomas M. Deserno, Heinz Handels, Andreas Maier, Christoph Palm, ThomasTolxdorff (ed.): Bildverarbeitung für die Medizin 2022, Wiesbaden: Springer Vieweg, 2022, p. 210-215 (Proceedings, German Workshop on Medical Image Computing, Heidelberg, June 26–28, 2022)
ISBN: 978-3-658-36932-3
DOI: 10.1007/978-3-658-36932-3_45
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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
, , :