Publications of NIC projects 2021

Journal Article Ahmad, S.FZJ* ; Strunk, C. H. ; Schott, S.FZJ* ; Jaeger, K.-E.FZJ* ; Kovacic, F. (Corresponding author)FZJ* ; Gohlke, H. (Corresponding author)FZJ*
Substrate Access Mechanism in a Novel Membrane-Bound Phospholipase A of Pseudomonas aeruginosa Concordant with Specificity and Regioselectivity
Journal of chemical information and modeling 61(11), 5626–5643 (2021) [10.1021/acs.jcim.1c00973]2021 Embargoed OpenAccess Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Allmann-Rahn, F. ; Lautenbach, S. ; Grauer, R. ; Sydora, R. D.
Fluid simulations of three-dimensional reconnection that capture the lower-hybrid drift instability
Journal of plasma physics 87(1), 905870115 (2021) [10.1017/S0022377820001683]2021 BibTeX | EndNote: XML, Text | RIS

Journal Article Aviv, Y. ; Altay, E. ; Burg, O. ; Müller, M. ; Rzayev, J. ; Shenhar, R.
Bottlebrush Block Copolymer Assembly in Ultraconfined Films: Effect of Substrate Selectivity
Macromolecules 54(5), 2079 - 2089 (2021) [10.1021/acs.macromol.0c02057]2021 BibTeX | EndNote: XML, Text | RIS

Journal Article Bali, G. S. ; Braun, V. ; Collins, S. ; Schäfer, A. ; Simeth, J.
Masses and decay constants of the η and η′ mesons from lattice QCD
Journal of high energy physics 2021(8), 137 (2021) [10.1007/JHEP08(2021)137]2021 DBCoverage BibTeX | EndNote: XML, Text | RIS

Journal Article Barbarino, F. ; Wäschenbach, L. ; Cavalho-Lemos, V. ; Dillenberger, M. ; Becker, K. ; Gohlke, H. (Corresponding author)FZJ* ; Cortese-Krott, M. M. (Corresponding author)
Targeting spectrin redox switches to regulate the mechanoproperties of red blood cells
Biological chemistry 402(3), 317–331 (2021) [10.1515/hsz-2020-0293]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Becker, D. ; Bharatam, P. V. ; Gohlke, H. (Corresponding author)FZJ*
F/G Region Rigidity is Inversely Correlated to Substrate Promiscuity of Human CYP Isoforms Involved in Metabolism
Journal of chemical information and modeling 61(8), 4023–4030 (2021) [10.1021/acs.jcim.1c00558]2021 Embargoed OpenAccess Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Betancourt, C. (Corresponding author)FZJ* ; Hagemeier, B.FZJ* ; Schröder, S.FZJ* ; Schultz, M. G.FZJ*
Context aware benchmarking and tuning of a TByte-scale air quality database and web service
Earth science informatics 14, 1597-1607 (2021) [10.1007/s12145-021-00631-4]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Betancourt, C.FZJ* ; Stomberg, T. ; Roscher, R. ; Schultz, M. G. (Corresponding author)FZJ* ; Stadtler, S.FZJ*
AQ-Bench: a benchmark dataset for machine learning on global air quality metrics
Earth system science data 13(6), 3013 - 3033 (2021) [10.5194/essd-13-3013-2021] special issue: "Benchmark datasets and machine learning algorithms for Earth system science data (ESSD/GMD inter-journal SI)"2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Boas, T. (Corresponding author)FZJ* ; Bogena, H.FZJ* ; Grünwald, T. ; Heinesch, B. ; Ryu, D. ; Schmidt, M.FZJ* ; Vereecken, H.FZJ* ; Western, A. ; Hendricks-Franssen, H.-J.FZJ*
Improving the representation of cropland sites in the Community Land Model (CLM) version 5.0
Geoscientific model development 14(1), 573 - 601 (2021) [10.5194/gmd-14-573-2021]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Bonus, M. ; Häussinger, D. (Corresponding author) ; Gohlke, H. (Corresponding author)FZJ*
Liver cell hydration and integrin signaling
Biological chemistry 402(9), 1033-1045 (2021) [10.1515/hsz-2021-0193]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Borsanyi, S. ; Fodor, Z. (Corresponding author) ; Guenther, J. N. ; Hoelbling, C. ; Katz, S. D. ; Lellouch, L. ; Lippert, T.FZJ* ; Miura, K. ; Parato, L. ; Szabo, K.FZJ* ; Stokes, F.FZJ* ; Toth, B. C. ; Török, C.FZJ* ; Varnhorst, L.
Leading hadronic contribution to the muon magnetic moment from lattice QCD
Nature <London> 593(7857), 51–55 (2021) [10.1038/s41586-021-03418-1]2021 Embargoed OpenAccess Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Brockmann, J. M. ; Schubert, T. ; Schuh, W.-D.
An Improved Model of the Earth’s Static Gravity Field Solely Derived from Reprocessed GOCE Data
Surveys in geophysics 42(2), 277 - 316 (2021) [10.1007/s10712-020-09626-0]2021 BibTeX | EndNote: XML, Text | RIS

Journal Article Buaria, D. ; Clay, M. P. ; Sreenivasan, K. R. ; Yeung, P. K.
Turbulence is an Ineffective Mixer when Schmidt Numbers Are Large
Physical review letters 126(7), 074501 (2021) [10.1103/PhysRevLett.126.074501]2021 BibTeX | EndNote: XML, Text | RIS

Journal Article Buaria, D. ; Clay, M. P. ; Sreenivasan, K. R. ; Yeung, P. K.
Small-Scale Isotropy and Ramp-Cliff Structures in Scalar Turbulence
Physical review letters 126(3), 034504 (2021) [10.1103/PhysRevLett.126.034504]2021 BibTeX | EndNote: XML, Text | RIS

Journal Article Burau, H. ; Heyl, M.
Unitary Long-Time Evolution with Quantum Renormalization Groups and Artificial Neural Networks
Physical review letters 127(5), 050601 (2021) [10.1103/PhysRevLett.127.050601]2021 BibTeX | EndNote: XML, Text | RIS

Journal Article Chappa, V. ; Smirnova, Y. ; Komorowski, K. ; Müller, M. ; Salditt, T.
The effect of polydispersity, shape fluctuations and curvature on small unilamellar vesicle small-angle X-ray scattering curves
Journal of applied crystallography 54(2), 557 - 568 (2021) [10.1107/S1600576721001461]2021 BibTeX | EndNote: XML, Text | RIS

Journal Article Chen, W. ; Schulz-Stellenfleth, J. ; Grayek, S. ; Staneva, J.
Impacts of the Assimilation of Satellite Sea Surface Temperature Data on Volume and Heat Budget Estimates for the North Sea
Journal of geophysical research / Oceans 126(5), (2021) [10.1029/2020JC017059]2021 BibTeX | EndNote: XML, Text | RIS

Journal Article Chi, C. ; Janiga, G. ; Thévenin, D.
On-the-fly artificial neural network for chemical kinetics in direct numerical simulations of premixed combustion
Combustion and flame 226, 467 - 477 (2021) [10.1016/j.combustflame.2020.12.038]2021 BibTeX | EndNote: XML, Text | RIS

Journal Article Contreras, F. ; Nutschel, C.FZJ* ; Beust, L. ; Davari, M. D. ; Gohlke, H. (Corresponding author)FZJ* ; Schwaneberg, U. (Corresponding author)
Can Constraint Network Analysis guide the identification phase of KnowVolution? A case study on improved thermostability of an endo-β-glucanase
Computational and structural biotechnology journal 19, 743-751 (2021) [10.1016/j.csbj.2020.12.034]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Cui, H. ; Wang, X. ; Wesslowski, J. ; Tronser, T. ; Rosenbauer, J.FZJ* ; Schug, A.FZJ* ; Davidson, G. ; Popova, A. A. ; Levkin, P. A. (Corresponding author)
Assembly of Multi‐Spheroid Cellular Architectures by Programmable Droplet Merging
Advanced materials 33(4), 2006434 - (2021) [10.1002/adma.202006434]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article David, B. ; Schneider, P.FZJ* ; Schäfer, P. ; Pietruszka, J.FZJ* ; Gohlke, H. (Corresponding author)FZJ*
Discovery of new acetylcholinesterase inhibitors for Alzheimer’s disease: virtual screening and in vitro characterisation
Journal of enzyme inhibition and medicinal chemistry 36(1), 491 - 496 (2021) [10.1080/14756366.2021.1876685]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Djukanovic, D. ; Harris, T. ; von Hippel, G. ; Junnarkar, P. M. ; Meyer, H. B. ; Mohler, D. ; Ottnad, K. ; Schulz, T. ; Wittig, H.
Isovector electromagnetic form factors of the nucleon from lattice QCD and the proton radius puzzle
Physical review / D 103(9), 094522 (2021) [10.1103/PhysRevD.103.094522]2021 BibTeX | EndNote: XML, Text | RIS

Journal Article Domínguez-Fernández, P. ; Brüggen, M. ; Vazza, F. ; Hoeft, M. ; Banda-Barragán, W. E. ; Rajpurohit, K. ; Wittor, D. ; Mignone, A. ; Mukherjee, D. ; Vaidya, B.
Morphology of radio relics – II. Properties of polarized emission
Monthly notices of the Royal Astronomical Society 507(2), 2714 - 2734 (2021) [10.1093/mnras/stab2353]2021 BibTeX | EndNote: XML, Text | RIS

Journal Article Egerer, U. ; Ehrlich, A. ; Gottschalk, M. ; Griesche, H. ; Neggers, R. A. J. ; Siebert, H. ; Wendisch, M.
Case study of a humidity layer above Arctic stratocumulus and potential turbulent coupling with the cloud top
Atmospheric chemistry and physics 21(8), 6347 - 6364 (2021) [10.5194/acp-21-6347-2021]2021 DBCoverage BibTeX | EndNote: XML, Text | RIS

Journal Article Elbers, M. ; Schmidt, C. ; Sternemann, C. ; Sahle, C. J. ; Jahn, S. ; Albers, C. ; Sakrowski, R. ; Gretarsson, H. ; Sundermann, M. ; Tolan, M. ; Wilke, M.
Ion association in hydrothermal aqueous NaCl solutions: implications for the microscopic structure of supercritical water
Physical chemistry, chemical physics 23(27), 14845 - 14856 (2021) [10.1039/D1CP01490K]2021 BibTeX | EndNote: XML, Text | RIS

Journal Article Frieg, B.FZJ* ; Görg, B. ; Gohlke, H. (Corresponding author)FZJ* ; Häussinger, D. (Corresponding author)
Glutamine synthetase as a central element in hepatic glutamine and ammonia metabolism: novel aspects
Biological chemistry 402(9), 1063-1072 (2021) [10.1515/hsz-2021-0166]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Frommer, A. ; Kahl, K. ; Knechtli, F. ; Rottmann, M. ; Strebel, A. ; Zwaan, I.
A multigrid accelerated eigensolver for the Hermitian Wilson–Dirac operator in lattice QCD
Computer physics communications 258, 107615 - (2021) [10.1016/j.cpc.2020.107615]2021 BibTeX | EndNote: XML, Text | RIS

Journal Article Gertzen, C. G. W. ; Gohlke, H.FZJ* ; Häussinger, D. ; Herebian, D. ; Keitel, V. ; Kubitz, R. ; Mayatepek, E. ; Schmitt, L. (Corresponding author)
The many facets of bile acids in the physiology and pathophysiology of the human liver
Biological chemistry 402(9), 1047-1062 (2021) [10.1515/hsz-2021-0156]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Gottlieb, S. ; Pigard, L. ; Ryu, Y. K. ; Lorenzoni, M. ; Evangelio, L. ; Fernández-Regúlez, M. ; Rawlings, C. D. ; Spieser, M. ; Perez-Murano, F. ; Müller, M. ; Knoll, A. W.
Thermal Imaging of Block Copolymers with Sub-10 nm Resolution
ACS nano 15(5), 9005 - 9016 (2021) [10.1021/acsnano.1c01820]2021 BibTeX | EndNote: XML, Text | RIS

Journal Article Grooß, J.-U. (Corresponding author)FZJ* ; Müller, R.FZJ*
Simulation of Record Arctic Stratospheric Ozone Depletion in 2020
Journal of geophysical research / D 126(12), e2020JD033339 (2021) [10.1029/2020JD033339] special issue: "The Exceptional Arctic Polar Vortex in 2019/2020: Causes and Consequences"2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Harris, A. ; Wagner, M. ; Du, D. ; Raschka, S. ; Nentwig, L.-M. ; Gohlke, H.FZJ* ; Smits, S. H. J. ; Luisi, B. F. (Corresponding author) ; Schmitt, L. (Corresponding author)
Structure and efflux mechanism of the yeast pleiotropic drug resistance transporter Pdr5
Nature Communications 12(1), 5254 (2021) [10.1038/s41467-021-25574-8]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Hartick, C. (Corresponding author)FZJ* ; Furusho‐Percot, C.FZJ* ; Goergen, K.FZJ* ; Kollet, S.FZJ*
An Interannual Probabilistic Assessment of Subsurface Water Storage Over Europe Using a Fully Coupled Terrestrial Model
Water resources research 57(1), 1-17 (2021) [10.1029/2020WR027828]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Hickey, C. ; Gohlke, M. ; Berke, C. ; Trebst, S.
Generic field-driven phenomena in Kitaev spin liquids: Canted magnetism and proximate spin liquid physics
Physical review / B 103(6), 064417 (2021) [10.1103/PhysRevB.103.064417]2021 BibTeX | EndNote: XML, Text | RIS

Journal Article Hodgson, T. ; Bartalucci, I. ; Johnston-Hollitt, M. ; McKinley, B. ; Vazza, F. ; Wittor, D.
Ultra-steep-spectrum Radio “Jellyfish” Uncovered in A2877
The astrophysical journal / 1 909(2), 198 - (2021) [10.3847/1538-4357/abe384]2021 BibTeX | EndNote: XML, Text | RIS

Journal Article Höllwieser, R. ; Knechtli, F. ; Korzec, T.
Charmonium Spectrum from $N_{\mathrm {f}}=3+1$ Lattice QCD
Acta physica Polonica / B / Proceedings supplement 14(1), 209 - (2021) [10.5506/APhysPolBSupp.14.209]2021 BibTeX | EndNote: XML, Text | RIS

Journal Article Hörmann, N. G. ; Reuter, K.
Thermodynamic Cyclic Voltammograms: Peak Positions and Shapes
[10.26434/chemrxiv.14248889.v1] BibTeX | EndNote: XML, Text | RIS

Journal Article Hörmann, N. G. ; Reuter, K.
Thermodynamic Cyclic Voltammograms Based on Ab Initio Calculations: Ag(111) in Halide-Containing Solutions
Journal of chemical theory and computation 17(3), 1782 - 1794 (2021) [10.1021/acs.jctc.0c01166]2021 BibTeX | EndNote: XML, Text | RIS

Journal Article Horst, L. ; Hirschi, R. ; Edelmann, P. V. F. ; Andrássy, R. ; Röpke, F. K.
Multidimensional low-Mach number time-implicit hydrodynamic simulations of convective helium shell burning in a massive star
Astronomy and astrophysics 653, A55 - (2021) [10.1051/0004-6361/202140825]2021 BibTeX | EndNote: XML, Text | RIS

Journal Article Jaguva Vasudevan, A. A. (Corresponding author) ; Becker, D. ; Luedde, T. ; Gohlke, H.FZJ* ; Münk, C. (Corresponding author)
Foamy Viruses, Bet, and APOBEC3 Restriction
Viruses 13(3), 504 (2021) [10.3390/v13030504]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Jaladanki, C. K. ; Khatun, S. ; Gohlke, H.FZJ* ; Bharatam, P. V. (Corresponding author)
Reactive Metabolites from Thiazole-Containing Drugs: Quantum Chemical Insights into Biotransformation and Toxicity
Chemical research in toxicology 34(6), 1503–1517 (2021) [10.1021/acs.chemrestox.0c00450]2021 Embargoed OpenAccess Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Jiang, K. ; Pukhov, A. ; Zhou, C. T.
TJ $cm^{−3}$ high energy density plasma formation from intense laser-irradiated foam targets composed of disordered carbon nanowires
Plasma physics and controlled fusion 63(1), 015014 - (2021) [10.1088/1361-6587/abc89e]2021 BibTeX | EndNote: XML, Text | RIS

Journal Article Kleinert, F. (Corresponding author)FZJ* ; Leufen, L. H.FZJ* ; Schultz, M. G.FZJ*
IntelliO3-ts v1.0: a neural network approach to predict near-surface ozone concentrations in Germany
Geoscientific model development 14(1), 1 - 25 (2021) [10.5194/gmd-14-1-2021]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Knetsch, A. ; Sheeran, B. ; Boulton, L. ; Niknejadi, P. ; Põder, K. ; Schaper, L. ; Zeng, M. ; Bohlen, S. ; Boyle, G. ; Brümmer, T. ; Chappell, J. ; D’Arcy, R. ; Diederichs, S. ; Foster, B. ; Garland, M. J. ; Gonzalez Caminal, P. ; Hidding, B. ; Libov, V. ; Lindstrøm, C. A. ; Martinez de la Ossa, A. ; Meisel, M. ; Parikh, T. ; Schmidt, B. ; Schröder, S. ; Tauscher, G. ; Wesch, S. ; Winkler, P. ; Wood, J. C. ; Osterhoff, J.
Stable witness-beam formation in a beam-driven plasma cathode
Physical review accelerators and beams 24(10), 101302 (2021) [10.1103/PhysRevAccelBeams.24.101302]2021 DBCoverage BibTeX | EndNote: XML, Text | RIS

Journal Article Kurz, T. ; Heinemann, T. ; Gilljohann, M. F. ; Chang, Y. Y. ; Couperus Cabadağ, J. P. ; Debus, A. ; Kononenko, O. ; Pausch, R. ; Schöbel, S. ; Assmann, R. W. ; Bussmann, M. ; Ding, H. ; Götzfried, J. ; Köhler, A. ; Raj, G. ; Schindler, S. ; Steiniger, K. ; Zarini, O. ; Corde, S. ; Döpp, A. ; Hidding, B. ; Karsch, S. ; Schramm, U. ; Martinez de la Ossa, A. ; Irman, A.
Demonstration of a compact plasma accelerator powered by laser-accelerated electron beams
Nature Communications 12(1), 2895 (2021) [10.1038/s41467-021-23000-7]2021 DBCoverage BibTeX | EndNote: XML, Text | RIS

Journal Article Kvas, A. ; Brockmann, J. M. ; Krauss, S. ; Schubert, T. ; Gruber, T. ; Meyer, U. ; Mayer-Gürr, T. ; Schuh, W.-D. ; Jäggi, A. ; Pail, R.
GOCO06s – a satellite-only global gravity field model
Earth system science data 13(1), 99 - 118 (2021) [10.5194/essd-13-99-2021]2021 DBCoverage BibTeX | EndNote: XML, Text | RIS

Journal Article Lechermann, F.
From basic properties to the Mott design of correlated delafossites
npj computational materials 7(1), 120 (2021) [10.1038/s41524-021-00586-6]2021 DBCoverage BibTeX | EndNote: XML, Text | RIS

Journal Article Lei, B. ; Seipt, D. ; Shi, M. ; Liu, B. ; Wang, J. ; Zepf, M. ; Rykovanov, S. G.
Relativistic modified Bessel-Gaussian beam generated from plasma-based beam braiding
Woodbury, NY : Inst. 104(2), L021501 (2021) [10.1103/PhysRevA.104.L021501]2021 BibTeX | EndNote: XML, Text | RIS

Journal Article Leufen, L. H. (Corresponding author)FZJ* ; Kleinert, F.FZJ* ; Schultz, M. G.FZJ*
MLAir (v1.0) – a tool to enable fast and flexible machine learning on air data time series
Geoscientific model development 14(3), 1553 - 1574 (2021) [10.5194/gmd-14-1553-2021]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Li, X. (Corresponding author)FZJ* ; Gibbon, P.FZJ* ; Hützen, A.FZJ* ; Büscher, M.FZJ* ; Weng, S. M. ; Chen, M. ; Sheng, Z. M.
Polarized proton acceleration in ultraintense laser interaction with near-critical-density plasmas
Physical review / E 104(1), 015216 (2021) [10.1103/PhysRevE.104.015216]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Liseykina, T. V. ; Macchi, A. ; Popruzhenko, S. V.
Quantum effects on radiation friction driven magnetic field generation
The European physical journal / Plus 136(2), 170 (2021) [10.1140/epjp/s13360-020-01030-2]2021 BibTeX | EndNote: XML, Text | RIS

Journal Article Mahatma, V. H. ; Hardcastle, M. J. ; Harwood, J. ; O’Sullivan, S. P. ; Heald, G. ; Horellou, C. ; Smith, D. J. B.
A low-frequency study of linear polarization in radio galaxies
Monthly notices of the Royal Astronomical Society 502(1), 273 - 292 (2021) [10.1093/mnras/staa3980]2021 BibTeX | EndNote: XML, Text | RIS

Journal Article Moe-Lange, J. (Corresponding author) ; Gappel, N. M. ; Machado, M. ; Wudick, M. M. ; Sies, C. S. A. ; Schott, S.FZJ* ; Bonus, M. ; Mishra, S. ; Hartwig, T. ; Bezrutczyk, M. ; Basu, D. ; Farmer, E. E. ; Gohlke, H.FZJ* ; Malkovskiy, A. ; Haswell, E. S. ; Lercher, M. J. ; Ehrhardt, D. W. ; Frommer, W. B. (Corresponding author) ; Kleist, T. J.
Interdependence of a mechanosensitive anion channel and glutamate receptors in distal wound signaling
Science advances 7(37), eabg4298 (2021) [10.1126/sciadv.abg4298]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Mulnaes, D. ; Koenig, F. ; Gohlke, H. (Corresponding author)FZJ*
TopSuite Web Server: A Meta-Suite for Deep-Learning-Based Protein Structure and Quality Prediction
Journal of chemical information and modeling 61(2), 548–553 (2021) [10.1021/acs.jcim.0c01202]2021 Embargoed OpenAccess Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Mulnaes, D. ; Golchin, P. ; Koenig, F. ; Gohlke, H. (Corresponding author)FZJ*
TopDomain: Exhaustive Protein Domain Boundary Metaprediction Combining Multisource Information and Deep Learning
Journal of chemical theory and computation 17(7), 4599–4613 (2021) [10.1021/acs.jctc.1c00129]2021 Embargoed OpenAccess Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Mulnaes, D. ; Schott, S.FZJ* ; Koenig, F. ; Gohlke, H. (Corresponding author)FZJ*
TopProperty: Robust Metaprediction of Transmembrane and Globular Protein Features Using Deep Neural Networks
Journal of chemical theory and computation 17(11), 7281 - 7289 (2021) [10.1021/acs.jctc.1c00685]2021 Embargoed OpenAccess Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Navarro-Retamal, C. (Corresponding author) ; Schott, S.FZJ* ; Gohlke, H. (Corresponding author)FZJ* ; Dreyer, I. (Corresponding author)
Computational Analyses of the AtTPC1 (Arabidopsis Two-Pore Channel 1) Permeation Pathway
International journal of molecular sciences 22(19), 10345 - (2021) [10.3390/ijms221910345]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Nutschel, C.FZJ* ; Coscolín, C. ; David, B. ; Mulnaes, D. ; Ferrer, M. ; Jaeger, K.-E.FZJ* ; Gohlke, H. (Corresponding author)FZJ*
Promiscuous Esterases Counterintuitively Are Less Flexible than Specific Ones
Journal of chemical information and modeling 61(5), 2383 - 2395 (2021) [10.1021/acs.jcim.1c00152]2021 Embargoed OpenAccess Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Dissertation / PhD Thesis Nutschel, C. (Corresponding author)FZJ*
Impact of enzyme rigidity and flexibility on stability against environmental influences, promiscuity, and expression on large-scale
251 p. (2021)2021 = Dissertation, Heinrich-Heine-Universität Düsseldorf, 2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Perez-Garcia, P. ; Kobus, S. ; Gertzen, C. G. W. ; Hoeppner, A. ; Holzscheck, N. ; Strunk, C. H. ; Huber, H. ; Jaeger, K.-E.FZJ* ; Gohlke, H.FZJ* ; Kovacic, F.FZJ* ; Smits, S. H. J. ; Streit, W. R. ; Chow, J. (Corresponding author)
A promiscuous ancestral enzyme´s structure unveils protein variable regions of the highly diverse metallo-β-lactamase family
Communications biology 4(1), 132 (2021) [10.1038/s42003-021-01671-8]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Peter, E. K.FZJ* ; Schug, A. (Corresponding author)FZJ*
The Inhibitory Effect of a Coronavirus Spike Protein Fragment with ACE2
Biophysical journal 120(6), 1001-1010 (2021) [10.1016/j.bpj.2020.08.022]2021 Embargoed OpenAccess Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Pfleger, C. ; Kusch, J. ; Kondapuram, M. ; Schwabe, T. ; Sattler, C. ; Benndorf, K. ; Gohlke, H. (Corresponding author)FZJ*
Allosteric signaling in C-linker and cyclic nucleotide-binding domain of HCN2 channels
Biophysical journal 120(5), 950-963 (2021) [10.1016/j.bpj.2021.01.017]2021 Embargoed OpenAccess Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Prescher, M. ; Bonus, M. ; Stindt, J. ; Keitel-Anselmino, V. ; Smits, S. H. J. ; Gohlke, H.FZJ* ; Schmitt, L. (Corresponding author)
Evidence for a credit-card-swipe mechanism in the human PC floppase ABCB4
Structure 29(10), 1144-1155.e5 (2021) [10.1016/j.str.2021.05.013]2021 Embargoed OpenAccess Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Rank, M. ; Voigt, A.
Active flows on curved surfaces
Physics of fluids 33(7), 072110 - (2021) [10.1063/5.0056099]2021 BibTeX | EndNote: XML, Text | RIS

Journal Article Rizzuto, F. P. ; Naab, T. ; Spurzem, R. ; Giersz, M. ; Ostriker, J. P. ; Stone, N. C. ; Wang, L. ; Berczik, P. ; Rampp, M.
Intermediate mass black hole formation in compact young massive star clusters
Monthly notices of the Royal Astronomical Society 501(4), 5257 - 5273 (2021) [10.1093/mnras/staa3634]2021 BibTeX | EndNote: XML, Text | RIS

Journal Article Romero-López, F. ; Rusetsky, A. ; Schlage, N. ; Urbach, C.
Relativistic N-particle energy shift in finite volume
Journal of high energy physics 2021(2), 60 (2021) [10.1007/JHEP02(2021)060]2021 DBCoverage BibTeX | EndNote: XML, Text | RIS

Journal Article Salvalaglio, M. ; Selch, M. ; Voigt, A. ; Wise, S. M.
Doubly degenerate diffuse interface models of anisotropic surface diffusion
Mathematical methods in the applied sciences 44(7), 5406 - 5417 (2021) [10.1002/mma.7118]2021 BibTeX | EndNote: XML, Text | RIS

Journal Article Salvalaglio, M. ; Voigt, A. ; Huang, Z.-F. ; Elder, K. R.
Mesoscale Defect Motion in Binary Systems: Effects of Compositional Strain and Cottrell Atmospheres
Physical review letters 126(18), 185502 (2021) [10.1103/PhysRevLett.126.185502]2021 BibTeX | EndNote: XML, Text | RIS

Journal Article Sarkar, A. ; Lee, D.
Convergence of Eigenvector Continuation
Physical review letters 126(3), 032501 (2021) [10.1103/PhysRevLett.126.032501]2021 BibTeX | EndNote: XML, Text | RIS

Journal Article Schalge, B. (Corresponding author) ; Baroni, G. ; Haese, B. ; Erdal, D. ; Geppert, G. ; Saavedra, P. ; Haefliger, V. ; Vereecken, H.FZJ* ; Attinger, S. ; Kunstmann, H. ; Cirpka, O. A. ; Ament, F. ; Kollet, S.FZJ* ; Neuweiler, I. ; Hendricks Franssen, H.-J. ; Simmer, C.
Presentation and discussion of the high-resolution atmosphere–land-surface–subsurface simulation dataset of the simulated Neckar catchment for the period 2007–2015
Earth system science data 13(9), 4437 - 4464 (2021) [10.5194/essd-13-4437-2021]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Schepers, B. ; Gohlke, H. (Corresponding author)FZJ*
Erratum: “AMBER-DYES in AMBER: Implementation of fluorophore and linker parameters into AmberTools” [J. Chem. Phys. 152, 221103 (2020)]
The journal of chemical physics 154(10), 109901 - (2021) [10.1063/5.0046589]2021 Embargoed OpenAccess Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Schirmeyer, J. ; Hummert, S. ; Eick, T. ; Schulz, E. ; Schwabe, T. ; Ehrlich, G. ; Kukaj, T. ; Wiegand, M. ; Sattler, C. ; Schmauder, R. ; Zimmer, T. ; Kosmalla, N. ; Münch, J. ; Bonus, M. ; Gohlke, H.FZJ* ; Benndorf, K. (Corresponding author)
Thermodynamic profile of mutual subunit control in a heteromeric receptor
Proceedings of the National Academy of Sciences of the United States of America 118(30), e2100469118 (2021) [10.1073/pnas.2100469118]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Schmitt, L. ; Hinxlage, I. ; Cea, P. A. ; Gohlke, H.FZJ* ; Wesselborg, S. (Corresponding author)
40 Years of Research on Polybrominated Diphenyl Ethers (PBDEs)—A Historical Overview and Newest Data of a Promising Anticancer Drug
Molecules 26(4), 995 - (2021) [10.3390/molecules26040995]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Seidl, C. ; Hörmann, J. L. ; Pastewka, L.
Molecular Simulations of Electrotunable Lubrication: Viscosity and Wall Slip in Aqueous Electrolytes
Tribology letters 69(1), 22 (2021) [10.1007/s11249-020-01395-6]2021 BibTeX | EndNote: XML, Text | RIS

Journal Article Seidl, S. A. ; Kretz, B. ; Gehrmann, C. ; Egger, D. A.
Assessing the accuracy of screened range-separated hybrids for bulk properties of semiconductors
Physical review materials 5(3), 034602 (2021) [10.1103/PhysRevMaterials.5.034602]2021 BibTeX | EndNote: XML, Text | RIS

Journal Article Silva, T. ; Amorim, L. D. ; Downer, M. C. ; Hogan, M. J. ; Yakimenko, V. ; Zgadzaj, R. ; Vieira, J.
Stable Positron Acceleration in Thin, Warm, Hollow Plasma Channels
Physical review letters 127(10), 104801 (2021) [10.1103/PhysRevLett.127.104801]2021 BibTeX | EndNote: XML, Text | RIS

Journal Article Smirnova, Y. G. ; Müller, M.
How does curvature affect the free-energy barrier of stalk formation? Small vesicles vs apposing, planar membranes
European biophysics journal 50(2), 253 - 264 (2021) [10.1007/s00249-020-01494-1]2021 BibTeX | EndNote: XML, Text | RIS

Journal Article Sobolenko, M. ; Berczik, P. ; Spurzem, R.
Merging timescale for the supermassive black hole binary in interacting galaxy NGC 6240
Astronomy and astrophysics 652, A134 - (2021) [10.1051/0004-6361/202039859]2021 BibTeX | EndNote: XML, Text | RIS

Journal Article Stellin, G. (Corresponding author) ; Meißner, U.-G.FZJ*
P-wave two-particle bound and scattering states in a finite volume including QED
The European physical journal / A 57(1), 26 (2021) [10.1140/epja/s10050-020-00319-1]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Streffing, J. ; Semmler, T. ; Zampieri, L. ; Jung, T.
Response of Northern Hemisphere weather and climate to Arctic sea ice decline: Resolution independence in Polar Amplification Model Intercomparison Project (PAMIP) simulations
Journal of climate 1 - 39 (2021) [10.1175/JCLI-D-19-1005.1]2021 BibTeX | EndNote: XML, Text | RIS

Journal Article Sun, M.FZJ* ; Jahn, S. ; Peng, H. ; Zhang, X. ; Wang, T. (Corresponding author) ; Kowalski, P. M. (Corresponding author)FZJ*
Properties of irradiated sodium borosilicate glasses from experiment and atomistic simulations
Journal of the American Ceramic Society 104(9), 4479-4491 (2021) [10.1111/jace.17830]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Tang, Q. ; Müller, M.
Evaporation-Induced Liquid Expansion and Bubble Formation in Binary Mixtures
Physical review letters 126(2), 028003 (2021) [10.1103/PhysRevLett.126.028003]2021 BibTeX | EndNote: XML, Text | RIS

Journal Article Vieweg, P. P. ; Schneide, C. ; Padberg-Gehle, K. ; Schumacher, J.
Lagrangian heat transport in turbulent three-dimensional convection
Physical review fluids 6(4), L041501 (2021) [10.1103/PhysRevFluids.6.L041501]2021 BibTeX | EndNote: XML, Text | RIS

Journal Article Vieweg, P. P. ; Scheel, J. D. ; Schumacher, J.
Supergranule aggregation for constant heat flux-driven turbulent convection
Physical review research 3(1), 013231 (2021) [10.1103/PhysRevResearch.3.013231]2021 BibTeX | EndNote: XML, Text | RIS

Journal Article Wenzel, D. ; Nestler, M. ; Reuther, S. ; Simon, M. ; Voigt, A.
Defects in Active Nematics – Algorithms for Identification and Tracking
Computational methods in applied mathematics 21(3), 683 - 692 (2021) [10.1515/cmam-2020-0021]2021 BibTeX | EndNote: XML, Text | RIS

Journal Article Yan, X. (Corresponding author)FZJ* ; Konopka, P.FZJ* ; Hauck, M. ; Podglajen, A. ; Ploeger, F.FZJ*
Asymmetry and pathways of inter-hemispheric transport in the upper troposphere and lower stratosphere
Atmospheric chemistry and physics 21(9), 6627 - 6645 (2021) [10.5194/acp-21-6627-2021]2021 Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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