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
- International Doctoral Program: Measuring and Modelling Mountain glaciers and ice caps in a Changing Climate (M³OCCA)
- Climate sensitivity of ice shelves on the western Antarctic Peninsula
- Video-based Re-Identification for Animals
- Teilprojekt P12 - Postdoctoral Project: Quantum-to-Continuum Model of Thermoset Fracture
- Video-based Re-Identification for Animals
- Metaprogrammierung für Beschleunigerarchitekturen
- Characterization of molecular diffusion in liquids with dissolved gases
- International Doctoral Program: Measuring and Modelling Mountain glaciers and ice caps in a Changing Climate (M³OCCA)
- Mesoscopic simulation of the selective beam melting process
- Pre-standardisation of incremental FIB micro-milling for intrinsic stress evaluation at the sub-micron scale
- Characterization of molecular diffusion in liquids with dissolved gases
- International Doctoral Program: Measuring and Modelling Mountain glaciers and ice caps in a Changing Climate (M³OCCA)
- Substrate impact on flow induced particle motion in laminar shear flow
- Numerical modeling of local material properties and thereof derived process strategies for powder bed based additive manufacturing of bulk metallic glasses (T2)
- Cooperative Action of SNARE Peptides in Fusion
- Accurate determination of binary gas diffusion coefficients by using laser-optical measurement methods and molecular dynamics simulations
- Modellgestützte Auswertung von Diffusionsexperimenten an binären Gasgemischen in einer Loschmidt-Zelle
- 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
- Schädigungsmechanismen und mikrostrukturelle Einflussgrößen auf die Ermüdungslebensdauer metallischer Werkstoffe im VHCF-Bereich
- The role of SNARE TMDs during exocytosis of secretory granules
- GRK 1962: Dynamische Wechselwirkungen an Biologischen Membranen – von Einzelmolekülen zum Gewebe
- Characterization of molecular diffusion in liquids with dissolved gases
- Selbstadaption für zeitschrittbasierte Simulationstechniken auf heterogenen HPC-Systemen
- Ultra-Skalierbare Multiphysiksimulationen für Erstarrungsprozesse in Metallen
- Influence of Topological Anisotropy on the Mechanical Properties of Silicate Glasses
- Theory
- Thermophysical Properties of Long-Chained Hydrocarbons, Alcohols, and their Mixtures with Dissolved Gases
- Process-Oriented Performance Engineering Service Infrastructure for Scientific Software at German HPC Centers
- International Doctoral Program: Measuring and Modelling Mountain glaciers and ice caps in a Changing Climate (M³OCCA)
- Large Scale Simulations on Carbon Allotropes (C01)
- ESSEX - Equipping Sparse Solvers for Exascale
- Fractures across Scales: Integrating Mechanics, Materials Science, Mathematics, Chemistry, and Physics/ Skalenübergreifende Bruchvorgänge: Integration von Mechanik, Materialwissenschaften, Mathematik, Chemie und Physik
- Equipping Sparse Solvers for Exascale II (ESSEX-II)
- Cooperative Action of SNARE Peptides in Fusion
- Detection and Attribution of climate change for the mountain cryosphere: Advancing to the process-level
- ExaStencils - Advanced Stencil-Code Engineering
- TERRA-NEO - Integrated Co-Design of an Exascale Earth Mantle Modeling Framework
- Dispersion Effects on Reactivity and Chemo-, Regio- and Stereoselectivity in Organocatalysed Domino Reactions: A Joint Experimental and Theoretical Study
- GRK 1962: Dynamische Wechselwirkungen an Biologischen Membranen – von Einzelmolekülen zum Gewebe
- EXASTEEL II - Bridging Scales for Multiphase Steels
- Plastic deformation, crack nucleation and fracture in lightweight intermetallic composite materials
- Selbstadaption für zeitschrittbasierte Simulationstechniken auf heterogenen HPC-Systemen
- Quantenchemische Untersuchungen zu Bildung, Struktur, Energie und elektronischen Eigenschaften von Carbinen, Fullerenen und Graphenen (C02)
- Energy Oriented Center of Excellence: toward exascale for energy (Performance evaluation, modelling and optimization)
- Metaprogrammierung für Beschleunigerarchitekturen
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
- Medical Image Analysis with Normative Machine Learning
- DatenREduktion für Exascale- Anwendungen in der Fusionsforschung
- International Doctoral Program: Measuring and Modelling Mountain glaciers and ice caps in a Changing Climate (M³OCCA)
- Der skalierbare Strömungsraum
- Fracture across Scales: Integrating Mechanics, Materials Science, Mathematics, Chemistry, and Physics (FRASCAL)
- DatenREduktion für Exascale- Anwendungen in der Fusionsforschung
- International Doctoral Program: Measuring and Modelling Mountain glaciers and ice caps in a Changing Climate (M³OCCA)
- Der skalierbare Strömungsraum
- Fracture across Scales: Integrating Mechanics, Materials Science, Mathematics, Chemistry, and Physics (FRASCAL)
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 , , , , , , , , , , :
Variational Hamiltonian simulation for translational invariant systems via classical pre-processing
In: Quantum Science and Technology 8 (2023), Article No.: 025006
ISSN: 2058-9565
DOI: 10.1088/2058-9565/acb1d0 , , , , :
Outer Approximation for Global Optimization of Mixed-Integer Quadratic Bilevel Problems
In: Mathematical Programming (2021)
ISSN: 0025-5610
DOI: 10.1007/s10107-020-01601-2 , , :
What should a metabolic energy model look like? Sensitivity of metabolic energy model parameters during gait
9th World Congress of Biomechanics 2022 Taipei (Taipei, 2022-07-10 - 2022-07-14) , , , :
On the stability of hole states in molecules and clusters
In: European Physical Journal - Special Topics (2022)
ISSN: 1951-6355
DOI: 10.1140/epjs/s11734-022-00676-6 , , , , :
Effect of lattice mismatch and shell thickness on strain in core@shell nanocrystals
In: Nanoscale Advances (2020)
ISSN: 2516-0230
DOI: 10.1039/D0NA00061B , , , , , , :
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 , , , , , , , :
Surface Chemistry of the Molecular Solar Thermal Energy Storage System 2,3-Dicyano-Norbornadiene/Quadricyclane on Ni(111)
In: ChemPhysChem (2022)
ISSN: 1439-4235
DOI: 10.1002/cphc.202200199 , , , , , , , , , , , , , :
Emission and collisional correlation in far-off equilibrium quantum systems
In: European Physical Journal D 75 (2021), Article No.: 121
ISSN: 1434-6060
DOI: 10.1140/epjd/s10053-021-00132-5 , , , , :
Revealing bulk metallic glass crystallization kinetics during laser powder bed fusion by a combination of experimental and numerical methods
In: Journal of Non-Crystalline Solids 619 (2023), Article No.: 122532
ISSN: 0022-3093
DOI: 10.1016/j.jnoncrysol.2023.122532 , , , , , , :
Comprehensive numerical investigation of laser powder bed fusion process conditions for bulk metallic glasses
In: Additive Manufacturing 81 (2024), Article No.: 104026
ISSN: 2214-7810
DOI: 10.1016/j.addma.2024.104026 , , :
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 , , , , , , :
Information content of the differences in the charge radii of mirror nuclei
In: Physical Review C - Nuclear Physics 105 (2022), Article No.: L021301
ISSN: 0556-2813
DOI: 10.1103/PhysRevC.105.L021301 , :
Self-interaction-correction and electron removal energies
In: Theoretical Chemistry Accounts 140 (2021)
ISSN: 1432-881X
DOI: 10.1007/s00214-021-02753-w , :
Two Rings Around One Ball: Stability and Charge Localization of [1 : 1] and [2 : 1] Complex Ions of [10]CPP and C60/70[*]
In: Chemistry - A European Journal 29 (2022), Article No.: e202203734
ISSN: 0947-6539
DOI: 10.1002/chem.202203734 , , , , , , , , , , , , , :
On the inclusion of dissipation on top of mean-field approaches
In: European Physical Journal B 91 (2018), Article No.: 246
ISSN: 1434-6028
DOI: 10.1140/epjb/e2018-90147-0 , , , , :
Variational Hamiltonian simulation for translational invariant systems via classical pre-processing
In: Quantum Science and Technology 8 (2023), Article No.: 025006
ISSN: 2058-9565
DOI: 10.1088/2058-9565/acb1d0 , , , , :
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.mad.tf.fau.de/files/2023/05/FBS_2021_SoftvsEnergy_Submission_AOM_Declaration.pdf , , , , :
Combined Theoretical Analysis of the Parity-Violating Asymmetry for Ca 48 and Pb 208
In: Physical Review Letters 129 (2022), Article No.: 232501
ISSN: 0031-9007
DOI: 10.1103/PhysRevLett.129.232501 , , :
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 , , , :
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 , , , , :
Prediction of the effect of stack height on running biomechanics using optimal control simulation
Footwear Biomechanics Symposium (FBS) 2023 (Osaka, Japan, 2023-07-26 - 2023-07-28)
In: Footwear Science 2023
DOI: 10.1080/19424280.2023.2199295 , , , , , , :
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 , , , :
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 , , , , , :
Far Off Equilibrium Dynamics in Clusters and Molecules
In: Frontiers in Physics 8 (2020), Article No.: 27
ISSN: 2296-424X
DOI: 10.3389/fphy.2020.00027 , , , , :
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 , , , :
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 , , , , , , , , , , , , , , , , :
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 , :
Complex Crystals from Size-Disperse Spheres
In: Physical Review Letters 122 (2019)
ISSN: 0031-9007
DOI: 10.1103/PhysRevLett.122.128005 , , , :
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 , , , , , :
Triggering the energy release in molecular solar thermal systems: Norbornadiene-functionalized trioxatriangulen on Au(111)
In: Nano Energy 95 (2022), Article No.: 107007
ISSN: 2211-2855
DOI: 10.1016/j.nanoen.2022.107007 , , , , , , , , , :
The impact of dissipation on plasmonic versus non-collective excitation
In: Physics of Plasmas 25 (2018), Article No.: 031905
ISSN: 1070-664X
DOI: 10.1063/1.5018404 , , :
Predictive simulation of bulk metallic glass crystallization during laser powder bed fusion
In: Additive Manufacturing 59 (2022), Article No.: 103121
ISSN: 2214-7810
DOI: 10.1016/j.addma.2022.103121 , , :
Free Energy Landscape of Colloidal Clusters in Spherical Confinement
In: Acs Nano (2019)
ISSN: 1936-0851
DOI: 10.1021/acsnano.9b03039 , , , , , , :
Information Content of the Parity-Violating Asymmetry in P-208
In: Physical Review Letters 127 (2021)
ISSN: 0031-9007
DOI: 10.1103/PhysRevLett.127.232501 , , :
Physical mechanisms encoded in photoionization yield from IR+XUV setups
In: European Physical Journal D 73 (2019), Article No.: 212
ISSN: 1434-6060
DOI: 10.1140/epjd/e2019-90507-4 , , , , , :
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 , :
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 , , , , :
Fiducial marker recovery and detection from severely truncated data in navigation assisted spine surgery
In: Medical Physics (2022)
ISSN: 0094-2405
DOI: 10.1002/mp.15617 , , , , :
Elucidating activating and deactivating effects of carboxylic acids on polyoxometalate-catalysed three-phase liquid–liquid-gas reactions
In: Chemical Engineering Science 264 (2022), Article No.: 118143
ISSN: 0009-2509
DOI: 10.1016/j.ces.2022.118143 , , , , , :
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 , :
Computing optimality certificates for convex mixed-integer nonlinear problems
(2021)
URL: https://opus4.kobv.de/opus4-trr154/frontdoor/index/index/docId/476/ , , , , :
Unexpected dipole instabilities in small molecules after ultrafast XUV irradiation
In: Physical Review A 107 (2023), Article No.: L020801
ISSN: 1050-2947
DOI: 10.1103/PhysRevA.107.L020801 , , , , :
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 , , , , , , , , , , , , :
Change the direction: 3D optimal control simulation by directly tracking marker and ground reaction force data
In: PeerJ (2023)
ISSN: 2167-8359
DOI: 10.7717/peerj.14852
URL: https://peerj.com/articles/14852/ , , , , :
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 , , :
Electrocatalytic Energy Release of Norbornadiene-Based Molecular Solar Thermal Systems: Tuning the Electrochemical Stability by Molecular Design
In: Chemsuschem (2022)
ISSN: 1864-5631
DOI: 10.1002/cssc.202201483 , , , , , , , :
On electricity market equilibria with storage: 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 , , , , , , :
Modeling laser beam absorption of metal alloys at high temperatures for selective laser melting
In: Advanced Engineering Materials 23 (2021), Article No.: 2100137
ISSN: 1438-1656
DOI: 10.1002/adem.202100137 , , , :
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 , , , , , , , , , , , :
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 , , , :
Adaptive Region Selection for Active Learning in Whole Slide Image Semantic Segmentation
In: The 26th International Conference on Medical Image Computing and Computer Assisted Intervention (MICCAI 2023) 2023
DOI: 10.48550/arXiv.2307.07168 , , , , , , , :
Probing electron dynamics by IR+XUV pulses
In: European Physical Journal D 74 (2020), Article No.: 162
ISSN: 1434-6060
DOI: 10.1140/epjd/e2020-10053-4 , :
Quantum Dissipative Dynamics (QDD): A real-time real-space approach to far-off-equilibrium dynamics in finite electron systems
In: Computer Physics Communications 270 (2022)
ISSN: 0010-4655
DOI: 10.1016/j.cpc.2021.108155 , , , , :
An average stochastic approach to two-body dissipation in finite fermion systems
In: Annals of Physics 406 (2019), p. 233-256
ISSN: 0003-4916
DOI: 10.1016/j.aop.2018.10.009 , , , :
Deep Learning for Jazz Walking Bass Transcription
In: Proceedings of the AES Conference on Semantic Audio, Erlangen, Germany: 2017 , , , , :
Conditional Random Fields for Improving Deep Learning-based Glacier Calving Front Delineations
International Geoscience and Remote Sensing Symposium 2023 (Pasadena, California, 2023-07-16 - 2023-07-21)
In: IGARSS 2023 - 2023 IEEE International Geoscience and Remote Sensing Symposium 2023
DOI: 10.1109/IGARSS52108.2023.10282915
URL: https://ieeexplore.ieee.org/document/10282915 , , , , , :
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 , , , , :
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 , , , , , , , , , :
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 , , , :
AMD-HookNet for Glacier Front Segmentation
In: IEEE Transactions on Geoscience and Remote Sensing 61 (2023), p. 1-12
ISSN: 0196-2892
DOI: 10.1109/TGRS.2023.3245419
URL: https://ieeexplore.ieee.org/document/10044700 , , , , , , :
ANALYSIS OF EMBEDDED GPU ARCHITECTURES FOR AI IN NEUROMUSCULAR APPLICATIONS
In: IADIS International Journal on Computer Science and Information Systems 19 (2024), p. 1-14
ISSN: 1646-3692
DOI: 10.33965/ijcsis_2024190101
URL: http://www.iadisportal.org/ijcsis/papers/2024190101.pdf , , , , :
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 , , , , :
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 , , , , , , :
Diffusion coefficients in binary electrolyte mixtures by dynamic light scattering and molecular dynamics simulations
In: Electrochimica Acta 462 (2023), Article No.: 142637
ISSN: 0013-4686
DOI: 10.1016/j.electacta.2023.142637 , , , , :
Diffusivities in Binary Mixtures of Ammonia Dissolved in n-Hexane, 1-Hexanol, or Cyclohexane Determined by Dynamic Light Scattering and Molecular Dynamics Simulations
In: Journal of Chemical and Engineering Data 68 (2023), p. 2585–2598
ISSN: 0021-9568
DOI: 10.1021/acs.jced.3c00437 , , , , :
Proportional and Simultaneous Real-Time Control of the Full Human Hand From High-Density Electromyography
In: IEEE Transactions on Neural Systems and Rehabilitation Engineering 31 (2023), p. 3118-3131
ISSN: 1534-4320
DOI: 10.1109/TNSRE.2023.3295060 , , :
Diffusivities in Binary Mixtures of Cyclohexane or Ethyl Butanoate with Dissolved CH4 or R143a Close to Infinite Dilution
In: Journal of Chemical and Engineering Data 68 (2023), p. 339-348
ISSN: 0021-9568
DOI: 10.1021/acs.jced.2c00696 , , , :
Mutual and Thermal Diffusivities in Binary Mixtures of n-Hexane or 1-Hexanol with Krypton, R143a, or Sulfur Hexafluoride by Using Dynamic Light Scattering and Molecular Dynamics Simulations
In: Journal of Chemical and Engineering Data 68 (2023), p. 1343-1357
ISSN: 0021-9568
DOI: 10.1021/acs.jced.3c00143 , , , , :
Inovis: Instant Novel-View Synthesis
SIGGRAPH Asia 2023 Sydney (Sydney, 2023-12-12 - 2023-12-15)
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DOI: 10.1016/j.jfluidstructs.2019.07.006 , , , , , , :
Planar π-extended cycloparaphenylenes featuring an all-armchair edge topology
In: Nature Chemistry 1^4 (2022), p. 871-876
ISSN: 1755-4330
DOI: 10.1038/s41557-022-00968-3 , , , , , , , , , , :
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 , , :
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 , , :
A mid-troposphere perspective on the East African climate paradox
In: Environmental Research Letters 17 (2022), Article No.: 084041
ISSN: 1748-9318
DOI: 10.1088/1748-9326/ac8565 , :
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 , , , , :
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 , , , , , , , , , :
Schur preconditioning of the Stokes equations in channel-dominated domains
In: Computer Methods in Applied Mechanics and Engineering 398 (2022)
ISSN: 0045-7825
DOI: 10.1016/j.cma.2022.115264 , , :
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 , :
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 , :
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 , , , , , , , , , , :
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 , , , , :
The potential of coralline algae as SST proxy and for climate model evaluation: A New Zealand case study
EGU General Assembly 2022 (Wien, 2022-05-23 - 2022-05-27)
DOI: 10.5194/egusphere-egu22-6353
URL: https://meetingorganizer.copernicus.org/EGU22/EGU22-6353.html , , :
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 , , , , , , , , , , , :
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 , :
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 , , , :
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 , , , , :
Further characterization of Borjeson-Forssman-Lehmann syndrome in females due to de novo variants in PHF6
In: Clinical Genetics (2022)
ISSN: 0009-9163
DOI: 10.1111/cge.14173 , , , , , , , , , , , , , , , , :
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 , , , , , , , , , , :
Mechanistic Insight into Solution-Based Atomic Layer Deposition of CuSCN Provided by In Situ and Ex Situ Methods
In: ACS Applied Materials and Interfaces (2023), p. 19536–19544
ISSN: 1944-8244
DOI: 10.1021/acsami.2c16943 , , , , , , , , , , , :
Modifying the Electrocatalytic Selectivity of Oxidation Reactions with Ionic Liquids
In: Angewandte Chemie International Edition (2022)
ISSN: 1433-7851
DOI: 10.1002/anie.202202957 , , , , , , , , , , :
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 , , , , , , , :
The genetic landscape and clinical implication of pediatric Moyamoya angiopathy in an international cohort
In: European Journal of Human Genetics (2023)
ISSN: 1018-4813
DOI: 10.1038/s41431-023-01320-0 , , , , , , , , , , , , :
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 , , , , , , :
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 , , , , , , , , , :
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 , , , , , , , , , :
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 , , , , , , , , , :
Supraparticles for Bare-Eye H2 Indication and Monitoring: Design, Working Principle, and Molecular Mobility
In: Advanced Functional Materials 32 (2022), Article No.: 2112379
ISSN: 1616-301X
DOI: 10.1002/adfm.202112379
URL: https://onlinelibrary.wiley.com/doi/10.1002/adfm.202112379 , , , , , , , , , , , , , , :
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 , , , , , , , :
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 , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , , :
Atomic Layer Deposition of HfS2 on Oxide Interfaces: A Model Study on the Initial Nucleation Processes
In: Journal of Physical Chemistry C 126 (2022), p. 21596-21605
ISSN: 1932-7447
DOI: 10.1021/acs.jpcc.2c06293 , , , :
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 , :
Pontocerebellar hypoplasia due to bi-allelic variants in MINPP1
In: European Journal of Human Genetics 29 (2021), p. 411-421
ISSN: 1018-4813
DOI: 10.1038/s41431-020-00749-x , , , , , , , , , , , , , , , , :
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 , :
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 , , :
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 , , , , , , :
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 , , , , , , , , , , , , :
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 , , , , :
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 , , , , , , , , , , :
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 , , , , , , , , :
A comparative assessment of different adaptive spatial refinement strategies in phase-field fracture models for brittle fracture
In: Forces in Mechanics 10 (2023), p. 100157
ISSN: 2666-3597
DOI: 10.1016/j.finmec.2022.100157
URL: https://www.sciencedirect.com/science/article/pii/S2666359722000853 , , :
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
The antimicrobial fibupeptide lugdunin forms water-filled channel structures in lipid membranes
In: Nature Communications 15 (2024), Article No.: 3521
ISSN: 2041-1723
DOI: 10.1038/s41467-024-47803-6 , , , , , , , , :
A concept of dual-responsive prodrugs based on oligomerization-controlled reactivity of ester groups: an improvement of cancer cells versus neutrophils selectivity of camptothecin
In: RSC Medicinal Chemistry (2024)
ISSN: 2632-8682
DOI: 10.1039/d3md00609c , , , , , , , , , , , , , , , , , , :
Computational Analysis of Histamine Protonation Effects on H1R Binding
In: Molecules 28 (2023), Article No.: 3774
ISSN: 1420-3049
DOI: 10.3390/molecules28093774 , , :
Geometric Constraints Enable Self-Supervised Sinogram Inpainting in Sparse-View Tomography
17th International Meeting on Fully Three-Dimensional Image Reconstruction in Radiology and Nuclear Medicine (Fully3D) (Stony Brook University, NY, USA, 2023-07-16 - 2023-07-21)
DOI: 10.48550/arXiv.2302.06436
URL: https://arxiv.org/pdf/2302.06436.pdf , , , , , , , :
MoCoSR: Respiratory Motion Correction and Super-Resolution for 3D Abdominal MRI
26th International Conference on Medical Image Computing and Computer-Assisted Intervention, MICCAI 2023 (Vancouver, BC, 2023-10-08 - 2023-10-12)
In: Hayit Greenspan, Anant Madabhushi, Parvin Mousavi, Septimiu Salcudean, James Duncan, Tanveer Syeda-Mahmood, Russell Taylor (ed.): Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics) 2023
DOI: 10.1007/978-3-031-43999-5_12 , , , , , , , , , :
RNN-based Observability Analysis for Magnetometer-Free Sparse Inertial Motion Tracking
25th International Conference on Information Fusion, FUSION 2022 (Linkoping, 2022-07-04 - 2022-07-07)
In: 2022 25th International Conference on Information Fusion, FUSION 2022 2022
DOI: 10.23919/FUSION49751.2022.9841375 , , , :
Computational Characterization of the Binding Properties of the HIV1-Neutralizing Antibody PG16 and Design of PG16-Derived CDRH3 Peptides
In: Biology 12 (2023), Article No.: 824
ISSN: 2079-7737
DOI: 10.3390/biology12060824 , , , , , :
Neural ODEs for Data-driven Automatic Self-Design of Finite-time Output Feedback Control for Unknown Nonlinear Dynamics
In: IEEE Control Systems Letters (2023), p. 1-1
ISSN: 2475-1456
DOI: 10.1109/LCSYS.2023.3293277 , , :
Feature-Conditioned Cascaded Video Diffusion Models for Precise Echocardiogram Synthesis
26th International Conference on Medical Image Computing and Computer-Assisted Intervention, MICCAI 2023 (Vancouver, BC, 2023-10-08 - 2023-10-12)
In: Hayit Greenspan, Hayit Greenspan, Anant Madabhushi, Parvin Mousavi, Septimiu Salcudean, James Duncan, Tanveer Syeda-Mahmood, Russell Taylor (ed.): Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics) 2023
DOI: 10.1007/978-3-031-43999-5_14 , , , , , , , :
A previously unknown Argonaute 2 variant positively modulates the viability of melanoma cells
In: Cellular and Molecular Life Sciences 79 (2022), Article No.: 475
ISSN: 1420-682X
DOI: 10.1007/s00018-022-04496-8 , , , , , , , , , :
Many Tasks Make Light Work: Learning to Localise Medical Anomalies from Multiple Synthetic Tasks
26th International Conference on Medical Image Computing and Computer-Assisted Intervention, MICCAI 2023 (Vancouver, BC, CAN, 2023-10-08 - 2023-10-12)
In: Hayit Greenspan, Hayit Greenspan, Anant Madabhushi, Parvin Mousavi, Septimiu Salcudean, James Duncan, Tanveer Syeda-Mahmood, Russell Taylor (ed.): Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics) 2023
DOI: 10.1007/978-3-031-43907-0_16 , , , , , :
Determinants of Neutral Antagonism and Inverse Agonism in the β2-Adrenergic Receptor
In: Journal of Chemical Information and Modeling 64 (2024), p. 2045-2057
ISSN: 1549-9596
DOI: 10.1021/acs.jcim.3c01763 , , , , :
Activation/Deactivation Free-Energy Profiles for the β2-Adrenergic Receptor: Ligand Modes of Action
In: Journal of Chemical Information and Modeling 63 (2023), p. 6332-6343
ISSN: 1549-9596
DOI: 10.1021/acs.jcim.3c00805 , , , , :
In Silico Study of Camptothecin-Based Pro-Drugs Binding to Human Carboxylesterase 2
In: Biomolecules 14 (2024), Article No.: 153
ISSN: 2218-273X
DOI: 10.3390/biom14020153 , , , , :
Optimizing CT Scan Geometries With and Without Gradients
17th International Meeting on Fully Three-Dimensional Image Reconstruction in Radiology and Nuclear Medicine (Fully3D) (Stony Brook University, New York, 2023-07-16 - 2023-07-21)
Open Access: https://arxiv.org/abs/2302.06251 , , , , , , :
Alya towards Exascale: Optimal OpenACC Performance of the Navier-Stokes Finite Element Assembly on GPUs
38th IEEE International Parallel and Distributed Processing Symposium, IPDPS 2024 (San Francisco, 2024-05-27 - 2024-05-31)
In: 2024 IEEE International Parallel and Distributed Processing Symposium (IPDPS) 2024
DOI: 10.1109/IPDPS57955.2024.00043 , , , , , , :
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 , , , , , , , , :
Characterization of domain formation in complex membranes
In: Biophysical Approaches for the Study of Membrane Structure, Academic Press Inc., 2024, p. 1-46 (Methods in Enzymology, Vol.701)
DOI: 10.1016/bs.mie.2024.03.006 , :
Oxidation Enhances Binding of Extrahelical 5-Methyl-Cytosines by Thymine DNA Glycosylase
In: Journal of Physical Chemistry B 126 (2022), p. 1188-1201
ISSN: 1520-6106
DOI: 10.1021/acs.jpcb.1c09896 , , :
Realistic Data Enrichment for Robust Image Segmentation in Histopathology
5th MICCAI Workshop on Domain Adaptation and Representation Transfer, DART 2023 (Vancouver, BC, CAN, 2023-10-12 - 2023-10-12)
In: Lisa Koch, M. Jorge Cardoso, Enzo Ferrante, Konstantinos Kamnitsas, Mobarakol Islam, Meirui Jiang, Nicola Rieke, Sotirios A. Tsaftaris, Dong Yang (ed.): Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics) 2024
DOI: 10.1007/978-3-031-45857-6_7 , , , , , :
Interaction of thymine dna glycosylase with oxidised 5-methyl-cytosines in their amino-and imino-forms
In: Molecules 26 (2021), Article No.: 5728
ISSN: 1420-3049
DOI: 10.3390/molecules26195728 , , :
Extended Metadynamics Protocol for Binding/Unbinding Free Energies of Peptide Ligands to Class A G-Protein-Coupled Receptors
In: Journal of Chemical Information and Modeling 64 (2024), p. 205-218
ISSN: 1549-9596
DOI: 10.1021/acs.jcim.3c01574 , , , , , , :
General Metadynamics Protocol To Simulate Activation/Deactivation of Class A GPCRs: Proof of Principle for the Serotonin Receptor
In: Journal of Chemical Information and Modeling 63 (2023), p. 3105-3117
ISSN: 1549-9596
DOI: 10.1021/acs.jcim.3c00208 , , , , :
Gradient-based geometry learning for fan-beam CT reconstruction
In: Physics in Medicine and Biology 68 (2023), Article No.: 205004
ISSN: 0031-9155
DOI: 10.1088/1361-6560/acf90e
URL: https://iopscience.iop.org/article/10.1088/1361-6560/acf90e , , , , , , , , , , , , :
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 , , , , , , , , , , , :
Nonuniversal impact of cholesterol on membranes mobility, curvature sensing and elasticity
In: Nature Communications 14 (2023), Article No.: 8038
ISSN: 2041-1723
DOI: 10.1038/s41467-023-43892-x , , :
Lipid Bicelles in the Study of Biomembrane Characteristics
In: Journal of Chemical Theory and Computation (2023)
ISSN: 1549-9618
DOI: 10.1021/acs.jctc.3c00085 , , :
Trade-Offs in Fine-Tuned Diffusion Models between Accuracy and Interpretability
38th AAAI Conference on Artificial Intelligence, AAAI 2024 (Vancouver, 2024-02-20 - 2024-02-27)
In: Association for the Advancement of Artificial Intelligence (ed.): AAAI-24 Special Track Safe, Robust and Responsible AI Track, Washington, DC: 2024
DOI: 10.1609/aaai.v38i19.30095 , , , , :
Characterization of a lipid nanoparticle for mRNA delivery using molecular dynamics
In: EUROPEAN BIOPHYSICS JOURNAL WITH BIOPHYSICS LETTERS, NEW YORK: 2021 , :
mRNA lipid nanoparticle phase transition
In: Biophysical Journal (2022)
ISSN: 0006-3495
DOI: 10.1016/j.bpj.2022.08.037 , :
Generating Coupling Interfaces for Multiphysics Simulations with ExaStencils and waLBerla
International Parallel and Distributed Processing Symposium (IPDPS) (St. Petersburg, Florida USA, 2023-05-15 - 2023-05-19)
In: 2023 IEEE International Parallel and Distributed Processing Symposium Workshops (IPDPSW), Los Alamitos, CA, USA: 2023
DOI: 10.1109/IPDPSW59300.2023.00112
URL: https://ieeexplore.ieee.org/document/10196550 , , :
A novel splice variant of Argonaut 2 affects microRNA target genes and cell viability of melanoma cells
In: JOURNAL DER DEUTSCHEN DERMATOLOGISCHEN GESELLSCHAFT, HOBOKEN: 2022 , , , , , , , :
On equilibrating non-periodic molecular dynamics samples for coupled particle-continuum simulations of amorphous polymers
In: Forces in Mechanics 10 (2023), Article No.: 100159
ISSN: 2666-3597
DOI: 10.1016/j.finmec.2022.100159
URL: https://nbn-resolving.org/urn:nbn:de:bvb:29-opus4-200639 , , , , :
Computational Characterization of the Binding Properties of the HIV1-Neutralizing Antibody PG16 and Design of PG16-Derived CDRH3 Peptides
In: Biology 12 (2023), Article No.: 824
ISSN: 2079-7737
DOI: 10.3390/biology12060824 , , , , , :
Extended Metadynamics Protocol for Binding/Unbinding Free Energies of Peptide Ligands to Class A G-Protein-Coupled Receptors
In: Journal of Chemical Information and Modeling 64 (2024), p. 205-218
ISSN: 1549-9596
DOI: 10.1021/acs.jcim.3c01574 , , , , , , :
General Metadynamics Protocol To Simulate Activation/Deactivation of Class A GPCRs: Proof of Principle for the Serotonin Receptor
In: Journal of Chemical Information and Modeling 63 (2023), p. 3105-3117
ISSN: 1549-9596
DOI: 10.1021/acs.jcim.3c00208 , , , , :
Nonuniversal impact of cholesterol on membranes mobility, curvature sensing and elasticity
In: Nature Communications 14 (2023), Article No.: 8038
ISSN: 2041-1723
DOI: 10.1038/s41467-023-43892-x , , :
Lipid Bicelles in the Study of Biomembrane Characteristics
In: Journal of Chemical Theory and Computation (2023)
ISSN: 1549-9618
DOI: 10.1021/acs.jctc.3c00085 , , :
CloverLeaf on Intel Multi-Core CPUs: A Case Study in Write-Allocate Evasion
38th IEEE International Parallel and Distributed Processing Symposium, IPDPS 2024 (San Francisco, CA, 2024-05-27 - 2024-05-31)
In: 2024 IEEE International Parallel and Distributed Processing Symposium (IPDPS) 2024
DOI: 10.1109/IPDPS57955.2024.00038 , , , , :
Performance Modeling of Generated Stencil Kernels within the HyTeG Framework
Platform for Advanced Scientific Computing (PASC) Conference (Basel, Switzerland, 2022-06-27 - 2022-06-29) , :
Additive manufacturing of cellular structures: Multiscale simulation and optimization
In: Journal of Manufacturing Processes 95 (2023), p. 275-290
ISSN: 1526-6125
DOI: 10.1016/j.jmapro.2023.03.071 , , , , , , , , , , :
Effect of scanning strategies on grain structure and texture of additively manufactured lattice struts: A numerical exploration
In: Advanced Engineering Materials (2024)
ISSN: 1438-1656
DOI: 10.1002/adem.202400661 , , , :
A novel splice variant of Argonaut 2 affects microRNA target genes and cell viability of melanoma cells
In: JOURNAL DER DEUTSCHEN DERMATOLOGISCHEN GESELLSCHAFT, HOBOKEN: 2022 , , , , , , , :
A graded interphase enhanced phase-field approach for modeling fracture in polymer composites
In: Forces in Mechanics 9 (2022), Article No.: 100135
ISSN: 2666-3597
DOI: 10.1016/j.finmec.2022.100135 , , :
The potential of coralline algae as SST proxy and for climate model evaluation: A New Zealand case study
EGU General Assembly 2022 (Wien, 2022-05-23 - 2022-05-27)
DOI: 10.5194/egusphere-egu22-6353
URL: https://meetingorganizer.copernicus.org/EGU22/EGU22-6353.html , , :
Isolated Rh atoms in dehydrogenation catalysis
In: Scientific Reports 13 (2023), p. 4458-
ISSN: 2045-2322
DOI: 10.1038/s41598-023-31157-y , , , , , , , , , , , , , , , , , , , , , , :
A previously unknown Argonaute 2 variant positively modulates the viability of melanoma cells
In: Cellular and Molecular Life Sciences 79 (2022), Article No.: 475
ISSN: 1420-682X
DOI: 10.1007/s00018-022-04496-8 , , , , , , , , , :
The antimicrobial fibupeptide lugdunin forms water-filled channel structures in lipid membranes
In: Nature Communications 15 (2024), Article No.: 3521
ISSN: 2041-1723
DOI: 10.1038/s41467-024-47803-6 , , , , , , , , :
Determinants of Neutral Antagonism and Inverse Agonism in the β2-Adrenergic Receptor
In: Journal of Chemical Information and Modeling 64 (2024), p. 2045-2057
ISSN: 1549-9596
DOI: 10.1021/acs.jcim.3c01763 , , , , :
Activation/Deactivation Free-Energy Profiles for the β2-Adrenergic Receptor: Ligand Modes of Action
In: Journal of Chemical Information and Modeling 63 (2023), p. 6332-6343
ISSN: 1549-9596
DOI: 10.1021/acs.jcim.3c00805 , , , , :
Computational Analysis of Histamine Protonation Effects on H1R Binding
In: Molecules 28 (2023), Article No.: 3774
ISSN: 1420-3049
DOI: 10.3390/molecules28093774 , , :
16-year WRF simulation for the Southern Alps of New Zealand
(2023)
DOI: 10.26050/WDCC/NZ-PROXY_16yrWRF
URL: https://www.wdc-climate.de/ui/entry?acronym=NZ-PROXY_16yrWRF , , :
A new, high-resolution atmospheric dataset for southern New Zealand, 2005–2020
In: Geoscience Data Journal (2024)
ISSN: 2049-6060
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