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  3. HPC System Utilization

HPC System Utilization

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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

pie chart with HPC usage
weighted HPC usage (year 2017)

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.

Roofline diagram of all tracked jobs on Meggie in the year 2019.

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

  • International Doctoral Program: Measuring and Modelling Mountain glaciers and ice caps in a Changing Climate (M³OCCA)
  • International Doctoral Program: Measuring and Modelling Mountain glaciers and ice caps in a Changing Climate (M³OCCA)
  • Video-based Re-Identification for Animals
  • 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

  • Der skalierbare Strömungsraum
  • International Doctoral Program: Measuring and Modelling Mountain glaciers and ice caps in a Changing Climate (M³OCCA)
  • Der skalierbare Strömungsraum
  • International Doctoral Program: Measuring and Modelling Mountain glaciers and ice caps in a Changing Climate (M³OCCA)

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

  • Ortiz RA., Menke H., Misjak F., Mantadakis DT., Fuersich K., Schierle E., Logvenov G., Kaiser U., Keimer B., Hansmann P., Benckiser E.:
    Superlattice approach to doping infinite-layer nickelates
    In: Physical Review B 104 (2021)
    ISSN: 0163-1829
    DOI: 10.1103/PhysRevB.104.165137
  • Wang J., Mbah Chrameh F., Przybilla T., Englisch S., Spiecker E., Engel M., Vogel N.:
    Free Energy Landscape of Colloidal Clusters in Spherical Confinement
    In: Acs Nano (2019)
    ISSN: 1936-0851
    DOI: 10.1021/acsnano.9b03039
  • Kleinert T., Schmidt M.:
    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
  • Higgoda U., Hewa Kankanamge CJK., Hellmann R., Koller TM., Fröba AP.:
    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
  • Hümbs L., Martin A., Schewe L.:
    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
  • Kleinert T., Grimm V., Schmidt M.:
    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
  • Gamler JT., Leonardi A., Ashberry HM., Daanen NN., Losovyj Y., Unocic RR., Engel M., Skrabalak SE.:
    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
  • Gasparini N., Camargo FV., Frühwald S., Nagahara T., Classen A., Roland S., Wadsworth A., Gregoriou VG., Chochos CL., Neher D., Salvador M., Baran D., McCulloch I., Görling A., Lüer L., Cerullo G., Brabec C.:
    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
  • Nitschke M., Mayer M., Dorschky E., Koelewijn A.:
    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
  • Wang J., Mbah Chrameh F., Przybilla T., Apeleo Zubiri B., Spiecker E., Engel M., Vogel N.:
    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
  • Nitschke M., Luckfiel T., Schlarb H., Dorschky E., Koelewijn A.:
    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
  • Minameyer M., Xu Y., Frühwald S., Görling A., von Delius M., Drewello T.:
    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
  • Fusek L., Kastenmeier M., Franz E., Fromm L., Görling A., Brummel O., Libuda J.:
    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
  • Higgoda U., Hellmann R., Koller TM., Fröba AP.:
    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
  • Gamler JT., Leonardi A., Sang X., Koczkur KM., Unocic RR., Engel M., Skrabalak SE.:
    Effect of lattice mismatch and shell thickness on strain in core@shell nanocrystals
    In: Nanoscale Advances (2020)
    ISSN: 2516-0230
    DOI: 10.1039/D0NA00061B
  • Higgoda U., Hellmann R., Koller TM., Fröba AP.:
    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
  • Halbig K., Hümbs L., Rösel F., Schewe L., Weninger D.:
    Computing optimality certificates for convex mixed-integer nonlinear problems
    (2021)
    URL: https://opus4.kobv.de/opus4-trr154/frontdoor/index/index/docId/476/
  • Wormser M., Wein F., Stingl M., Körner C.:
    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
  • Leonardi A., Engel M.:
    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
  • Grübel J., Kleinert T., Krebs V., Orlinskaya G., Schewe L., Schmidt M., Thürauf J.:
    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
  • Nitschke M., Dorschky E., Eskofier B., Koelewijn A., van den Bogert AJ.:
    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
  • Bommineni PK., Varela-Rosales NR., Klement M., Engel M.:
    Complex Crystals from Size-Disperse Spheres
    In: Physical Review Letters 122 (2019)
    ISSN: 0031-9007
    DOI: 10.1103/PhysRevLett.122.128005
  • Haines P., Kaur R., Martin M., Minameyer M., Frühwald S., Bönisch S., Lungerich D., Hampel F., Görling A., Drewello T., Jux N., Guldi DM.:
    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
  • Grau B., Bönisch S., Neuhauser A., Hampel F., Görling A., Tsogoeva S.:
    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
  • Wopperer P., Gao CZ., Barillot T., Cauchy C., Marciniak A., Despre V., Loriot V., Celep G., Bordas C., Lepine F., Dinh PM., Suraud E., Reinhard PG.:
    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
  • Klement M., Engel M.:
    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
  • 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
  • Folle L., Ravikumar N., Maier A., Vesal S.:
    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
  • 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
  • Lenahan F., Piszko M., Klein T., Fröba AP.:
    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
  • Park H., Kim JH., Vivod D., Kim S., Mirzaei A., Zahn D., Park C., Halik M., Kim SS.:
    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
  • Hanzevacki M., Čondić-Jurkić K., Banhatti RD., Smith AS., Smith DM.:
    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
  • 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
  • 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
  • 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
  • Zalkow F., Müller M.:
    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
  • 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
  • Trollmann M., Böckmann R.:
    Characterization of a lipid nanoparticle for mRNA delivery using molecular dynamics
    In: EUROPEAN BIOPHYSICS JOURNAL WITH BIOPHYSICS LETTERS, NEW YORK: 2021
  • 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
  • Zürl M., Stoll P., Brehm I., Raab R., Zanca D., Kabri S., Happold J., Nille H., Prechtel K., Wünsch S., Krause M., Seegerer S., von Fersen L., Eskofier B.:
    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
  • Schwinn L., Nguyen A., Raab R., Zanca D., Eskofier B., Tenbrinck D., Burger M.:
    Dynamically Sampled Nonlocal Gradients for Stronger Adversarial Attacks
    International Joint Conference on Neural Networks (IJCNN) (Online, 2021-07-18 - 2021-07-22)
  • 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
  • Balke S., Dittmar C., Abeßer J., Müller M.:
    Data-Driven Solo Voice Enhancement for Jazz Music Retrieval
    In: Proceedings of the IEEE International Conference on Acoustics, Speech, and Signal Processing (ICASSP) 2017
  • 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
  • Zalkow F., Müller M.:
    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
  • Sarcletti M., Park H., Wirth J., Englisch S., Eigen A., Drobek D., Vivod D., Friedrich B., Tietze R., Alexiou C., Zahn D., Apeleo Zubiri B., Spiecker E., Halik M.:
    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
  • Zalkow F., Müller M.:
    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
  • Hanzevacki M., Banhatti RD., Čondić-Jurkić K., Smith AS., Smith DM.:
    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
  • 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
  • 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
  • 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
  • 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
  • Trollmann M., Böckmann R.:
    mRNA lipid nanoparticle phase transition
    In: Biophysical Journal (2022)
    ISSN: 0006-3495
    DOI: 10.1016/j.bpj.2022.08.037
  • 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
  • Zalkow F.:
    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
  • 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
  • Tropper M., Höhn S., Wolf LS., Fritsch J., Kastner-Detter N., Rieck C., Munkert J., Meitinger N., Lanig H., Kreis W.:
    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
  • Krause M., Müller M., Weiß C.:
    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
  • 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
  • Balke S., Dittmar C., Müller M.:
    Ansätze zur datengetriebenen Transkription einstimmiger Jazzsoli
    In: Proceedings of the Deutsche Jahrestagung für Akustik (DAGA), München, Germany: 2018
  • 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
  • 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
  • Krause M., Müller M., Weiß C.:
    Singing Voice Detection in Opera Recordings: A Case Study on Robustness and Generalization
    In: Electronics 10 (2021)
    ISSN: 2079-9292
    DOI: 10.3390/electronics10101214
  • 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
  • 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
  • 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
  • Abeßer J., Balke S., Frieler K., Pfleiderer M., Müller M.:
    Deep Learning for Jazz Walking Bass Transcription
    In: Proceedings of the AES Conference on Semantic Audio, Erlangen, Germany: 2017
  • Hawly T., Streller F., Johnson M., Miguez Lago S., Hammer N., Hampel F., Vivod D., Zahn D., Kivala M., Branscheid R., Spiecker E., Fink R.:
    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
  • 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
  • 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
  • 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
  • Munz D.:
    Pushing Electrons - Which Carbene Ligand for Which Application?
    In: Organometallics 37 (2018), p. 275-289
    ISSN: 0276-7333
    DOI: 10.1021/acs.organomet.7b00720
  • Hewa Kankanamge CJK., Lenahan F., Klein T., Fröba AP.:
    Viscosity and Interfacial Tension of Binary Mixtures Consisting of an n-Alkane, Branched Alkane, Primary Alcohol, or Branched Alcohol and a Dissolved Gas Using Equilibrium Molecular Dynamics Simulations
    In: International Journal of Thermophysics 43 (2022), Article No.: ARTN 112
    ISSN: 0195-928X
    DOI: 10.1007/s10765-022-03038-5
  • Park H., Kim JH., Vivod D., Kim S., Mirzaei A., Zahn D., Park C., Halik M., Kim SS.:
    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
  • Pluhackova K., Gahbauer S., Kranz F., Wassenaar T., Böckmann R.:
    Dynamic Cholesterol-Conditioned Dimerization of the G Protein Coupled Chemokine Receptor Type 4.
    In: PLoS Computational Biology 12 (2016), p. e1005169
    ISSN: 1553-734X
    DOI: 10.1371/journal.pcbi.1005169
  • Hornich J., Pflaum C., Brabec C., Forberich K.:
    Numerical study of plasmonic absorption enhancement in semiconductor absorbers by metallic nanoparticles
    In: Journal of Applied Physics 120 (2016), Article No.: 113102
    ISSN: 1089-7550
    DOI: 10.1063/1.4962459
  • Gamler JT., Leonardi A., Ashberry HM., Daanen NN., Losovyj Y., Unocic RR., Engel M., Skrabalak SE.:
    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
  • Wittmann M., Zeiser T., Hager G., Wellein G.:
    Modeling and analyzing performance for highly optimized propagation steps of the lattice Boltzmann method on sparse lattices
    (2014)
    Open Access: http://arxiv.org/abs/1410.0412
    URL: https://arxiv.org/abs/1410.0412
  • Lenahan F., Zikeli M., Rausch MH., Klein T., Fröba AP.:
    Viscosity, Interfacial Tension, and Density of Binary-Liquid Mixtures of n-Hexadecane with n-Octacosane, 2,2,4,4,6,8,8-Heptamethylnonane, or 1-Hexadecanol at Temperatures between 298.15 and 573.15 K by Surface Light Scattering and Equilibrium Molecular Dynamics Simulations
    In: Journal of Chemical and Engineering Data 66 (2021), p. 2264-2280
    ISSN: 0021-9568
    DOI: 10.1021/acs.jced.1c00108
  • 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
  • Klein T., Piszko M., Kankanamge CJ., Kasapis G., Fröba AP.:
    Fick Diffusion Coefficient in Binary Mixtures of [HMIM][NTf2] and Carbon Dioxide by Dynamic Light Scattering and Molecular Dynamics Simulations
    In: Journal of Physical Chemistry B 125 (2021), p. 5100-5113
    ISSN: 1520-6106
    DOI: 10.1021/acs.jpcb.1c01616
  • Klein T., Lenahan F., Kerscher M., Jander JH., Rausch MH., Koller TM., Fröba AP.:
    Viscosity and Interfacial Tension of Binary Mixtures of n-Hexadecane with Dissolved Gases Using Surface Light Scattering and Equilibrium Molecular Dynamics Simulations
    In: Journal of Chemical and Engineering Data 66 (2021), p. 3205-3218
    ISSN: 0021-9568
    DOI: 10.1021/acs.jced.1c00289
  • Afzal A., Hager G., Wellein G.:
    Analytic Modeling of Idle Waves in Parallel Programs: Communication, Cluster Topology, and Noise Impact
    36th International Conference on High Performance Computing, ISC High Performance 2021 (Virtual, Online, 2021-06-24 - 2021-07-02)
    In: Bradford L. Chamberlain, Bradford L. Chamberlain, Ana-Lucia Varbanescu, Hatem Ltaief, Piotr Luszczek (ed.): Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics) 2021
    DOI: 10.1007/978-3-030-78713-4_19
  • Hanzevacki M., Banhatti RD., Čondić-Jurkić K., Smith AS., Smith DM.:
    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
  • Klein T., Wu W., Rausch MH., Giraudet C., Koller TM., Fröba AP.:
    Influence of Liquid Structure on Fickian Diffusion in Binary Mixtures of n-Hexane and Carbon Dioxide Probed by Dynamic Light Scattering, Raman Spectroscopy, and Molecular Dynamics Simulations
    In: Journal of Physical Chemistry B 122 (2018), p. 7122-7133
    ISSN: 1520-6106
    DOI: 10.1021/acs.jpcb.8b03568
  • Xiang F., Schmitt T., Raschmann M., Schneider MA.:
    Adsorption and self-assembly of porphyrins on ultrathin CoO films on Ir(100)
    In: Beilstein Journal of Nanotechnology 11 (2020), p. 1516-1524
    ISSN: 2190-4286
    DOI: 10.3762/bjnano.11.134
  • Giraudet C., Klein T., Zhao G., Rausch MH., Koller TM., Fröba AP.:
    Thermal, Mutual, and Self-Diffusivities of Binary Liquid Mixtures Consisting of Gases Dissolved in n-Alkanes at Infinite Dilution
    In: Journal of Physical Chemistry B 122 (2018), p. 3163-3175
    ISSN: 1520-6106
    DOI: 10.1021/acs.jpcb.8b00733
  • Schmidt P., Kerscher M., Klein T., Jander JH., Bioucas F., Rüde T., Li S., Stadelmaier M., Hanyon S., Fathalla R., Bösmann A., Preuster P., Wasserscheid P., Koller TM., Rausch MH., Fröba AP.:
    Effect of the degree of hydrogenation on the viscosity, surface tension, and density of the liquid organic hydrogen carrier system based on diphenylmethane
    In: International Journal of Hydrogen Energy 47 (2022), p. 6111-6130
    ISSN: 0360-3199
    DOI: 10.1016/j.ijhydene.2021.11.198
  • Higgoda U., Hellmann R., Koller TM., Fröba AP.:
    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
  • Gamler JT., Leonardi A., Sang X., Koczkur KM., Unocic RR., Engel M., Skrabalak SE.:
    Effect of lattice mismatch and shell thickness on strain in core@shell nanocrystals
    In: Nanoscale Advances (2020)
    ISSN: 2516-0230
    DOI: 10.1039/D0NA00061B
  • Hornich J., Hager G., Pflaum C.:
    Efficient optical simulation of nano structures in thin-film solar cells
    DOI: 10.1117/12.2312545
  • 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
  • Lenahan F., Zhai Z., Hewa Kankanamge CJK., Klein T., Fröba AP.:
    Viscosity and Interfacial Tension of Ternary Mixtures Consisting of Linear Alkanes, Alcohols, and/or Dissolved Gases Using Surface Light Scattering and Equilibrium Molecular Dynamics Simulations
    In: International Journal of Thermophysics 43 (2022), Article No.: ARTN 116
    ISSN: 0195-928X
    DOI: 10.1007/s10765-022-03040-x
  • Gleichweit C., Neiß C., Maisel S., Bauer U., Späth F., Höfert O., Vollnhals F., Drost M., Marbach H., Görling A., Steinrück HP., Papp C.:
    Comparative study of the carbide-modified surfaces C/Mo(110) and C/Mo(100) using high-resolution x-ray photoelectron spectroscopy
    In: Physical Review B 92 (2015), p. 014114
    ISSN: 0163-1829
    DOI: 10.1103/PhysRevB.92.014114
  • Collier E., Sauter T., Mölg T., Hardy D.:
    The Influence of Tropical Cyclones on Circulation, Moisture Transport, and Snow Accumulation at Kilimanjaro During the 2006–2007 Season
    In: Journal of Geophysical Research: Atmospheres (2019)
    ISSN: 2169-897X
    DOI: 10.1029/2019JD030682
  • Classen A., Pöschel R., di Filippo G., Fauster T., Malcioglu O., Bockstedte MG.:
    Electronic structure of tetraphenylporphyrin layers on Ag(100)
    In: Physical Review B 95 (2017), p. 115414
    ISSN: 0163-1829
    DOI: 10.1103/PhysRevB.95.115414
    URL: http://link.aps.org/doi/10.1103/PhysRevB.95.115414
  • Mahringer A., Doeblinger M., Hennemann M., Gruber C., Fehn D., Scheurle PI., Hosseini P., Santourian I., Schirmacher A., Rotter JM., Wittstock G., Meyer K., Clark T., Bein T., Medina DD.:
    An Electrically Conducting Three-Dimensional Iron-Catecholate Porous Framework
    In: Angewandte Chemie International Edition (2021)
    ISSN: 1433-7851
    DOI: 10.1002/anie.202102670
  • 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
  • Hansmann MM., Melaimi M., Munz D., Bertrand G.:
    Modular Approach to Kekulé Diradicaloids Derived from Cyclic (Alkyl)(amino)carbenes
    In: Journal of the American Chemical Society 140 (2018), p. 2546 - 2554
    ISSN: 1520-5126
  • Fey S., Kapfer S., Schmidt KP.:
    Quantum Criticality of Two-Dimensional Quantum Magnets with Long-Range Interactions
    In: Physical Review Letters 122 (2019), Article No.: 017203
    ISSN: 0031-9007
    DOI: 10.1103/PhysRevLett.122.017203
  • Adelhardt P., Koziol J., Schellenberger A., Schmidt KP.:
    Quantum criticality and excitations of a long-range anisotropic XY chain in a transverse field
    In: Physical Review B 102 (2020)
    ISSN: 0163-1829
    DOI: 10.1103/PhysRevB.102.174424
  • Koller TM., Yan S., Steininger C., Klein T., Fröba AP.:
    Interfacial Tension and Liquid Viscosity of Binary Mixtures of n-Hexane, n-Decane, or 1-Hexanol with Carbon Dioxide by Molecular Dynamics Simulations and Surface Light Scattering
    In: International Journal of Thermophysics 40 (2019), Article No.: 79
    ISSN: 0195-928X
    DOI: 10.1007/s10765-019-2544-y
  • Shahzad F., Thies J., Kreutzer M., Zeiser T., Hager G., Wellein G.:
    CRAFT: A library for easier application-level Checkpoint/Restart and Automatic Fault Tolerance
    In: IEEE Transactions on Parallel and Distributed Systems (2018)
    ISSN: 1045-9219
    DOI: 10.1109/TPDS.2018.2866794
    URL: https://ieeexplore.ieee.org/document/8444763
  • Ditze S., Stark MW., Buchner F., Aichert A., Jux N., Luckas N., Görling A., Hieringer W., Hornegger J., Steinrück HP., Marbach H.:
    On the energetics of conformational switching of molecules at and close to room temperature
    In: Journal of the American Chemical Society 136 (2014), p. 1609-1616
    ISSN: 0002-7863
    DOI: 10.1021/ja411884p
  • Piszko M., Lenahan F., Hahn S., Rausch MH., Koller TM., Klein T., Fröba AP.:
    Diffusivities in Binary Mixtures of n-Hexane or 1-Hexanol with Dissolved CH4, Ne, Kr, R143a, SF6, or R236fa Close to Infinite Dilution
    In: Journal of Chemical and Engineering Data 66 (2021), p. 2218-2232
    ISSN: 0021-9568
    DOI: 10.1021/acs.jced.1c00084
  • Klein T., Lenahan F., Zhai Z., Kerscher M., Jander JH., Koller TM., Rausch MH., Fröba AP.:
    Viscosity and Interfacial Tension of Binary Mixtures Consisting of Linear, Branched, Cyclic, or Oxygenated Hydrocarbons with Dissolved Gases Using Surface Light Scattering and Equilibrium Molecular Dynamics Simulations
    In: International Journal of Thermophysics 43 (2022), Article No.: 88
    ISSN: 0195-928X
    DOI: 10.1007/s10765-022-03012-1
  • Baer A., Milicevic Z., Smith DM., Smith AS.:
    Water in an electric field does not dance alone: The relation between equilibrium structure, time dependent viscosity and molecular motions
    In: Journal of Molecular Liquids 282 (2019), p. 303-315
    ISSN: 0167-7322
    DOI: 10.1016/j.molliq.2019.02.055
  • Shahzad F., Wittmann M., Kreutzer M., Zeiser T., Hager G., Wellein G.:
    A survey of checkpoint/restart techniques on distributed memory systems
    In: Parallel Processing Letters 23 (2013), p. 1340011-1340030
    ISSN: 0129-6264
    DOI: 10.1142/S0129626413400112
    URL: http://www.worldscientific.com/doi/abs/10.1142/S0129626413400112
  • 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
  • Rettinger C., Rüde U.:
    A comparative study of fluid-particle coupling methods for fully resolved lattice Boltzmann simulations
    In: Computers & Fluids (2017), p. 74-89
    ISSN: 0045-7930
    DOI: 10.1016/j.compfluid.2017.05.033
    URL: http://www.sciencedirect.com/science/article/pii/S0045793017302086
  • Wittmann M., Zeiser T., Hager G., Wellein G.:
    Comparison of Different Propagation Steps for Lattice Boltzmann Methods
    In: Computers & Mathematics with Applications 65 (2013), p. 924-935
    ISSN: 0898-1221
    DOI: 10.1016/j.camwa.2012.05.002
    URL: http://www.sciencedirect.com/science/article/pii/S0898122112003835
  • Nasiri S., Zaiser M.:
    Rupture of graphene sheets with randomly distributed defects
    In: AIMS Materials Science 3 (2016), p. 1340-1349
    ISSN: 2372-0468
    DOI: 10.3934/matersci.2016.4.1340
  • Kriebel M., Hennemann M., Beierlein F., Medina DD., Bein T., Clark T.:
    Propagation of Holes and Electrons in Metal-Organic Frameworks
    In: Journal of Chemical Information and Modeling (2019)
    ISSN: 1549-9596
    DOI: 10.1021/acs.jcim.9b00461
  • Bauer U., Mohr S., Döpper T., Bachmann P., Späth F., Düll F., Schwarz M., Brummel O., Fromm L., Pinkert U., Görling A., Hirsch A., Bachmann J., Steinrück HP., Libuda J., Papp C.:
    Catalytically Triggered Energy Release from Strained Organic Molecules: The Surface Chemistry of Quadricyclane and Norbornadiene on Pt(111)
    In: Chemistry - A European Journal 23 (2017), p. 1613-1622
    ISSN: 0947-6539
    DOI: 10.1002/chem.201604443
  • Wittmann M., Hager G., Wellein G., Zeiser T., Krammer B.:
    MPC and CoArray Fortran: Alternatives to classic MPI implementations on the examples of scalable lattice boltzmann flow solvers
    15th Results and Review Workshop on High Performance Computing in Science and Engineering, HLRS 2012 (Stuttgart)
    DOI: 10.1007/978-3-642-33374-3_27
  • Möller J., Bitzek E.:
    Fracture toughness and bond trapping of grain boundary cracks
    In: Acta Materialia 73 (2014), p. 1-11
    ISSN: 1359-6454
    DOI: 10.1016/j.actamat.2014.03.035
  • Zhang H., Pluhackova K., Jiang Z., Böckmann R.:
    Binding Characteristics of Sphingosine-1-Phosphate to ApoM hints to Assisted Release Mechanism via the ApoM Calyx-Opening.
    In: Scientific Reports 6 (2016), p. 30655
    ISSN: 2045-2322
    DOI: 10.1038/srep30655
  • Mölg T., Maussion F., Collier S., Chiang JC., Scherer D.:
    Prominent Midlatitude Circulation Signature in High Asia's Surface Climate During Monsoon
    In: Journal of Geophysical Research: Atmospheres (2017)
    ISSN: 2169-897X
  • Rettinger C., Godenschwager C., Eibl S., Preclik T., Schruff T., Frings RM., Rüde U.:
    Fully Resolved Simulations of Dune Formation in Riverbeds
    In: Kunkel JM, Yokota R, Balaji P, Keyes D (ed.): High Performance Computing: 32nd International Conference, ISC High Performance 2017, Frankfurt, Germany, June 18-22, 2017, Proceedings, Cham: Springer International Publishing, 2017, p. 3-21
    ISBN: 978-3-319-58667-0

    DOI: 10.1007/978-3-319-58667-0_1
  • Higgoda U., Hellmann R., Koller TM., Fröba AP.:
    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
  • Malischewski M., Seppelt K., Sutter J., Munz D., Meyer K.:
    A Ferrocene-Based Dicationic Iron(IV) Carbonyl Complex
    In: Angewandte Chemie International Edition 57 (2018), p. 14597-14601
    ISSN: 1433-7851
    DOI: 10.1002/anie.201809464
  • Lodermeyer A., Tautz M., Becker S., Döllinger M., Birk V., Kniesburges S.:
    Aeroacoustic analysis of the human phonation process based on a hybrid acoustic PIV approach
    In: Experiments in Fluids 59 (2018)
    ISSN: 0723-4864
    DOI: 10.1007/s00348-017-2469-9
    URL: https://link.springer.com/article/10.1007/s00348-017-2469-9/fulltext.html
  • Zhao W., Pfaller S.:
    The Capriccio method: a scale bridging approach for polymers extended towards inelasticity
    In: Proceedings in Applied Mathematics and Mechanics 20 (2021)
    ISSN: 1617-7061
    DOI: 10.1002/pamm.202000301
  • Gleichweit C., Neiß C., Maisel S., Bauer U., Späth F., Höfert O., Görling A., Steinrück HP., Papp C.:
    Surface Reaction of CO on Carbide-Modified Mo(110)
    In: Journal of Physical Chemistry C 121 (2017), p. 3133-3142
    ISSN: 1932-7447
    DOI: 10.1021/acs.jpcc.6b11950
  • Helminger M., Wu B., Kollmann T., Benke D., Schwahn D., Pipich V., Faivre D., Zahn D., Coelfen H.:
    Synthesis and Characterization of Gelatin-Based Magnetic Hydrogels
    In: Advanced Functional Materials 24 (2014), p. 3187-3196
    ISSN: 1616-301X
    DOI: 10.1002/adfm.201303547
  • Shahzad F., Kreutzer M., Zeiser T., Machado R., Pieper A., Hager G., Wellein G.:
    Building a Fault Tolerant Application Using the GASPI Communication Layer
    the 1st International Workshop on Fault-Tolerant Systems (Chicago, IL, 2015-09-08 - 2015-09-11)
    In: Proceedings of FTS 2015, in conjunction with IEEE Cluster 2015: 2015
    DOI: 10.1109/CLUSTER.2015.106
  • 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
  • Ammon M., Raabgrund A., Schneider MA.:
    Adsorption, self-assembly and self-metalation of tetra-cyanophenyl porphyrins on semiconducting CoO(100) films
    In: Surface Science 720 (2022), Article No.: 122044
    ISSN: 0039-6028
    DOI: 10.1016/j.susc.2022.122044
  • Ernst D., Hager G., Holzer M., Knorr M., Wellein G.:
    Opening the Black Box: Performance Estimation during Code Generation for GPUs
    IEEE 33rd International Symposium on Computer Architecture and High Performance Computing (Belo Horizonte – Brazil, 2021-10-26 - 2021-10-28)
  • Leonardi A., Engel M.:
    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
  • Klein T., Piszko M., Lang M., Mehler J., Schulz P., Rausch MH., Giraudet C., Koller TM., Fröba AP.:
    Diffusivities in Binary Mixtures of [AMIM][NTf2] Ionic Liquids with the Dissolved Gases H2, He, N2, CO, CO2, or Kr Close to Infinite Dilution
    In: Journal of Chemical and Engineering Data 65 (2020), p. 4116–4129
    ISSN: 0021-9568
    DOI: 10.1021/acs.jced.0c00430
  • 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
  • Zhao W., Steinmann P., Pfaller S.:
    A particle‐continuum coupling method for multiscale simulations of viscoelastic‐viscoplastic amorphous glassy polymers
    In: International Journal for Numerical Methods in Engineering (2021)
    ISSN: 0029-5981
    DOI: 10.1002/nme.6836
  • Sarcletti M., Park H., Wirth J., Englisch S., Eigen A., Drobek D., Vivod D., Friedrich B., Tietze R., Alexiou C., Zahn D., Apeleo Zubiri B., Spiecker E., Halik M.:
    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
  • 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
  • Shahzad F., Wittmann M., Zeiser T., Hager G., Wellein G.:
    An Evaluation of Different I/O Techniques for Checkpoint/Restart
    2013 IEEE 27th International Parallel and Distributed Processing Symposium Workshops & PhD Forum (Boston, MA, USA, 2013-05-20 - 2013-05-24)
    In: Parallel and Distributed Processing Symposium Workshops PhD Forum (IPDPSW), 2013 IEEE 27th International, n.a.: 2013
    DOI: 10.1109/IPDPSW.2013.145
  • Weber M., Wittmann J., Burger A., Malcioglu O., Segarra-Marti J., Hirsch A., Coto PB., Bockstedte M., Costa RD.:
    From White to Red: Electric-Field Dependent Chromaticity of Light-Emitting Electrochemical Cells based on Archetypal Porphyrins
    In: Advanced Functional Materials 26 (2016), p. 6737-6750
    ISSN: 1616-301X
    DOI: 10.1002/adfm.201602252
  • 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
  • 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
  • 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
  • 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
  • Kerscher M., Klein T., Schulz P., Veroutis E., Dürr S., Preuster P., Koller TM., Rausch MH., Economou IG., Wasserscheid P., Fröba AP.:
    Thermophysical properties of diphenylmethane and dicyclohexylmethane as a reference liquid organic hydrogen carrier system from experiments and molecular simulations
    In: International Journal of Hydrogen Energy 45 (2020), p. 28903-28919
    ISSN: 0360-3199
    DOI: 10.1016/j.ijhydene.2020.07.261
  • Klein T., Lenahan F., Kerscher M., Rausch MH., Economou IG., Koller TM., Fröba AP.:
    Characterization of Long Linear and Branched Alkanes and Alcohols for Temperatures up to 573.15 K by Surface Light Scattering and Molecular Dynamics Simulations
    In: Journal of Physical Chemistry B 124 (2020), p. 4146-4163
    ISSN: 1520-6106
    DOI: 10.1021/acs.jpcb.0c01740
  • Wu W., Klein T., Kerscher M., Rausch MH., Koller TM., Giraudet C., Fröba AP.:
    Diffusivities in 1-alcohols containing dissolved H2, He, N2, CO, or CO2 close to infinite dilution
    In: Journal of Physical Chemistry B 123 (2019), p. 8777–8790
    ISSN: 1520-6106
    DOI: 10.1021/acs.jpcb.9b06211
  • Munz D., Grünwald A.:
    How to tame a palladium terminal imido
    In: Journal of Organometallic Chemistry 864 (2018), p. 26-36
    ISSN: 0022-328X
    DOI: 10.1016/j.jorganchem.2017.12.034
  • Fürst J., Navarro FJ., Gillet-Chaulet F., Huss M., Moholdt G., Fettweis X., Lang C., Seehaus T., Ai S., Benham T., Benn D., Björnsson H., Dowdeswell J., Grabiec M., Kohler J., Lavrentiev I., Lindbäck K., Melvold K., Pettersson R., Rippin D., Saintenoy A., Sánchez-Gámez P., Schuler T., Sevestre H., Vasilenko E., Braun M.:
    The ice‐free topography of Svalbard
    In: Geophysical Research Letters 45 (2018), p. 11760-11769
    ISSN: 0094-8276
    DOI: 10.1029/2018GL079734
    URL: https://agupubs.onlinelibrary.wiley.com/action/showCitFormats?doi=10.1029/2018GL079734
  • Wittmann M., Hager G., Zeiser T., Treibig J., Wellein G.:
    Chip-level and multi-node analysis of energy-optimized lattice Boltzmann CFD simulations
    In: Concurrency and Computation-Practice & Experience (2015), p. 1-5
    ISSN: 1532-0626
    DOI: 10.1002/cpe.3489
    URL: http://onlinelibrary.wiley.com/doi/10.1002/cpe.3489/full
  • Vučemilović-Alagić N., Banhatti RD., Stepic R., Wick C., Berger D., Gaimann MU., Baer A., Harting J., Smith DM., Smith AS.:
    Insights from molecular dynamics simulations on structural organization and diffusive dynamics of an ionic liquid at solid and vacuum interfaces
    In: Journal of Colloid and Interface Science 553 (2019), p. 350-363
    ISSN: 0021-9797
    DOI: 10.1016/j.jcis.2019.06.017
  • Prakash A., Guenole J., Wang J., Müller J., Spiecker E., Mills MJ., Povstugar I., Choi P., Raabe D., Bitzek E.:
    Atom probe informed simulations of dislocation-precipitate interactions reveal the importance of local interface curvature
    In: Acta Materialia 92 (2015), p. 33-45
    ISSN: 1359-6454
    DOI: 10.1016/j.actamat.2015.03.050
  • Ascherl L., Sick T., Margraf J., Lapidus SH., Calik M., Hettstedt C., Karaghiosoff K., Doeblinger M., Clark T., Chapman KW., Auras F., Bein T.:
    Molecular docking sites designed for the generation of highly crystalline covalent organic frameworks
    In: Nature Chemistry 8 (2016), p. 310-316
    ISSN: 1755-4330
    DOI: 10.1038/NCHEM.2444
  • Kißlinger T., Raabgrund A., Geldiyev B., Ammon MM., Rieger J., Hauner J., Hammer L., Fauster T., Schneider MA.:
    CuTe chains on Cu(111) by deposition of one-third of a monolayer of Te: Atomic and electronic structure
    In: Physical Review B 102 (2020), Article No.: 155422
    ISSN: 0163-1829
    DOI: 10.1103/PhysRevB.102.155422
  • Shahzad F., Wittmann M., Kreutzer M., Zeiser T., Hager G., Wellein G.:
    PGAS implementation of SpMVM and LBM with GPI
    The 7th International Conference on PGAS Programming Models (Edinburgh, Scotland, UK)
    In: Proceedings of the 7th International Conference on PGAS Programming Models, Edinburgh: 2013
  • Grünwald A., Orth N., Scheurer A., Heinemann F., Pöthig A., Munz D.:
    An Isolable Terminal Imido Complex of Palladium and Catalytic Implications
    In: Angewandte Chemie International Edition (2018)
    ISSN: 1433-7851
    DOI: 10.1002/anie.201809152
  • Higgoda U., Hewa Kankanamge CJK., Hellmann R., Koller TM., Fröba AP.:
    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
  • Hanzevacki M., Čondić-Jurkić K., Banhatti RD., Smith AS., Smith DM.:
    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
  • Fattahi E., Waluga C., Wohlmuth BI., Rüde U., Manhart M., Helmig R.:
    Lattice Boltzmann methods in porous media simulations: From laminar to turbulent flow
    In: Computers & Fluids 140 (2016), p. 247-259
    ISSN: 0045-7930
    DOI: 10.1016/j.compfluid.2016.10.007
    URL: http://www.sciencedirect.com/science/article/pii/S0045793016303061
  • Wittmann M., Haag V., Zeiser T., Köstler H., Wellein G.:
    Lattice Boltzmann benchmark kernels as a testbed for performance analysis
    In: Computers & Fluids 172 (2018), p. 582-592
    ISSN: 0045-7930
    DOI: 10.1016/j.compfluid.2018.03.030
  • Shahzad F., Wittmann M., Zeiser T., Wellein G.:
    Asynchronous Checkpointing by Dedicated Checkpoint Threads
    In: Recent Advances in the Message Passing Interface, -: Springer-verlag, 2012, p. 289-290 (Lecture Notes in Computer Science, Vol.7490)
    ISBN: 978-3-642-33517-4

    DOI: 10.1007/978-3-642-33518-1_36
    URL: http://link.springer.com/chapter/10.1007/978-3-642-33518-1_36
  • Kißlinger T., Schneider MA., Hammer L.:
    Submonolayer copper telluride phase on Cu(111): Ad-chain and trough formation
    In: Physical Review B 104 (2021), Article No.: A53
    ISSN: 0163-1829
    DOI: 10.1103/PhysRevB.104.155426
  • Munz D.:
    How to tame a palladium terminal oxo
    In: Journal of Chemical Sciences 9 (2018), p. 1155-1167
    ISSN: 0974-3626
    DOI: 10.1039/c7sc05034h
  • 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
  • Wagner S., Sheikhi R., Kayatz F., Münsch M., Hauptmann M., Delgado A.:
    Fluid-structure-interaction simulations of forming-air impact thermoforming
    In: Polymer Engineering and Science (2022)
    ISSN: 0032-3888
    DOI: 10.1002/pen.25926
  • Wu W., Klein T., Kerscher M., Rausch MH., Koller TM., Giraudet C., Fröba AP.:
    Mutual and Thermal Diffusivities as Well as Fluid-Phase Equilibria of Mixtures of 1-Hexanol and Carbon Dioxide
    In: Journal of Physical Chemistry B 124 (2020), p. 2482-2494
    ISSN: 1520-6106
    DOI: 10.1021/acs.jpcb.0c00646
  • Rybak I., Schwarzmeier C., Eggenweiler E., Rüde U.:
    Validation and calibration of coupled porous-medium and free-flow problems using pore-scale resolved models
    In: Computational Geosciences (2020)
    ISSN: 1420-0597
    DOI: 10.1007/s10596-020-09994-x
    URL: https://link.springer.com/article/10.1007/s10596-020-09994-x
  • Träg J., Duchstein P., Hennemann M., Clark T., Guldi DM., Zahn D.:
    Size-Dependent Local Ordering in Melanin Aggregates and Its Implication on Optical Properties
    In: Journal of Physical Chemistry A (2019)
    ISSN: 1520-5215
    DOI: 10.1021/acs.jpca.9b08722
  • Schmid B., Tripal P., Winter Z., Palmisano R.:
    3Dscript.server: true server-side 3D animation of microscopy images using a natural language-based syntax
    In: Bioinformatics 37 (2021), p. 4901-4902
    ISSN: 1367-4803
    DOI: 10.1093/bioinformatics/btab462
  • 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
  • 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
  • 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
  • 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
  • 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
  • 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
  • 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
  • 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
  • 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
  • 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
  • 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
  • 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
  • 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), Article No.: e2020JD034217
    ISSN: 2169-897X
    DOI: 10.1029/2020JD034217
  • 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
  • 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
  • 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
  • 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
  • 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
  • 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
  • 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
  • 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
  • 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
  • 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
  • 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
  • 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
  • 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
  • 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
  • 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
  • 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
  • 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
  • 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
  • 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
  • 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
  • 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
  • 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
  • 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
  • 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
  • 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
  • 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
  • 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
  • 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
  • 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
  • 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
  • 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
  • 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
  • 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
  • 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
  • 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
  • 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
  • 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
  • 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
  • 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
  • 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
  • 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
  • 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
  • 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
  • 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
  • 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
  • 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
  • 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
  • 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
  • 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
  • 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
  • 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
  • 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
  • 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
  • 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
  • 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
  • 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
  • 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
  • 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
  • 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
  • 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
  • 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
  • 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
  • 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

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

  • Trollmann M., Böckmann R.:
    mRNA lipid nanoparticle phase transition
    In: Biophysical Journal (2022)
    ISSN: 0006-3495
    DOI: 10.1016/j.bpj.2022.08.037
  • Trollmann M., Böckmann R.:
    Characterization of a lipid nanoparticle for mRNA delivery using molecular dynamics
    In: EUROPEAN BIOPHYSICS JOURNAL WITH BIOPHYSICS LETTERS, NEW YORK: 2021
  • 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
  • Folle L., Tkotz K., Gadjimuradov F., Kapsner L., Fabian M., Bickelhaupt S., Simon D., Kleyer A., Krönke G., Zaiß M., Nagel AM., Maier A.:
    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
  • 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

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