http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article van der Weg, K.FZJ* ; Merdivan, E. ; Piraud, M. ; Gohlke, H. (Corresponding author)FZJ*
TopEC: prediction of Enzyme Commission classes by 3D graph neural networks and localized 3D protein descriptor
Nature Communications 16(1), 2737 (2025) [10.1038/s41467-025-57324-5]2025   Files BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Haase, M.FZJ* ; Weiergräber, O. H.FZJ* ; David, B.FZJ* ; Pfirmann, E. L.FZJ* ; Paschold, B.FZJ* ; Gohlke, H. (Corresponding author)FZJ* ; Pietruszka, J. (Corresponding author)
Characterization of a C-methyltransferase from Streptomyces griseoviridis – crystal structure, mechanism, and substrate scope
Chemical science 16(10), 4519 - 4527 (2025) [10.1039/D4SC07300B]2025   Files BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Wang, T. ; Becker, D.FZJ* ; Twizerimana, A. P. ; Luedde, T. ; Gohlke, H. (Corresponding author)FZJ* ; Münk, C. (Corresponding author)
Cyclophilin A Regulates Tripartite Motif 5 Alpha Restriction of HIV-1
International journal of molecular sciences 26(2), 495 - (2025) [10.3390/ijms26020495]2025   Files BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Martínez, A. A. E. ; Bergmann, A. K. ; Tellkamp, F. ; Schott-Verdugo, S.FZJ* ; Bouvain, P. ; Steinhausen, J. ; Bahr, J. ; Kmietczyk, V. ; Bencun, M. ; Flögel, U. ; Distler, J. H. W. ; Krueger, M. ; Völkers, M. ; Czekelius, C. ; Gohlke, H.FZJ* ; Temme, S. ; Hesse, J. ; Schrader, J.
CD63 as novel target for nanoemulsion-based 19 F MRI imaging and drug delivery to activated cardiac fibroblasts
Theranostics 15(1), 1 - 18 (2025) [10.7150/thno.96990]2025   Files BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Krings, K. S. ; Wassenberg, T. R. ; Cea-Medina, P. ; Schmitt, L. ; Lechtenberg, I. ; Llewellyn, T. R. ; Qin, N. ; Gohlke, H.FZJ* ; Wesselborg, S. (Corresponding author) ; Müller, T. J. J. (Corresponding author)
Novel 4-alkoxy Meriolin Congeners Potently Induce Apoptosis in Leukemia and Lymphoma Cells
Molecules 29(24), 6050 - (2024) [10.3390/molecules29246050]2024   Files BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Report Attinger, S. ; Jung, T. ; Visbeck, M. ; Ossing, F. ; Braesicke, P. ; Braun, J. ; Brune, S. ; Cacace, M. ; Gohlke, H.FZJ* ; Greenberg, D. ; Hauck, J. ; Heidenreich, M. ; Hendricks-Franssen, H.-J.FZJ* ; Hoose, C. ; Jegen, M. ; Jöckel, P. ; Kollert, J. ; Kollet, S.FZJ* ; von Lieres, E.FZJ* ; Möller, K. ; Müller, A. ; Scheck-Wenderoth, M. ; Schultz, M. ; Slaby, B. ; Staneva, J. ; Teichmann, C. ; Thober, S. ; Vanderborght, J.FZJ* ; Vereecken, H.FZJ* ; Vorogushyn, S. ; Wiechert, W.FZJ*
Digital twins of planet earth
16 p. (2024)2024 BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Fischer, F. ; Schliehe-Diecks, J. ; Tu, J.-W. ; Gangnus, T. ; Ho, Y. L. ; Hebeis, M. ; Alves Avelar, L. A. ; Scharov, K. ; Watrin, T. ; Kemkes, M. ; Stachura, P. ; Daugs, K. ; Biermann, L. ; Kremeyer, J. ; Horstick, N. ; Span, I. ; Pandyra, A. A. ; Borkhardt, A. ; Gohlke, H.FZJ* ; Kassack, M. U. ; Burckhardt, B. B. ; Bhatia, S. (Corresponding author) ; Kurz, T. (Corresponding author)
Deciphering the Therapeutic Potential of Novel Pentyloxyamide-Based Class I, IIb HDAC Inhibitors against Therapy-Resistant Leukemia
Journal of medicinal chemistry 67(23), 21223–21250 (NA) [10.1021/acs.jmedchem.4c02024]NA   Files BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Gao, Y. ; Frank, M. ; Teusch, N. ; Woschko, D. ; Janiak, C. ; Mándi, A. ; Kurtán, T. ; Hartmann, R.FZJ* ; Schiedlauske, K. ; van Geelen, L. ; Kalscheuer, R. ; Kaiser, J. ; Gertzen, C. G. W. ; Gohlke, H.FZJ* ; Wang, B. ; Proksch, P. ; Liu, Z. (Corresponding author)
Aplospojaveedins A–C, unusual sulfur-containing alkaloids produced by the endophytic fungus Aplosporella javeedii using OSMAC strategy
Frontiers in microbiology 15, 1458622 (2024) [10.3389/fmicb.2024.1458622]2024   Files BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Amariei, D. A.FZJ* ; Tenhaef, J.FZJ* ; Classen, T.FZJ* ; David, B.FZJ* ; Rosch, T. M.FZJ* ; Gohlke, H.FZJ* ; Noack, S.FZJ* ; Pietruszka, J. (Corresponding author)
Directed evolution of C-methyltransferase PsmD for enantioselective pyrroloindole derivative production
Catalysis science & technology 14(21), 6298 - 6306 (2024) [10.1039/D4CY00657G]2024   Files BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Pacholewska, A. ; Lienhard, M. ; Brüggemann, M. ; Hänel, H. ; Bilalli, L. ; Königs, A. ; Heß, F. ; Becker, K. ; Köhrer, K. ; Kaiser, J. ; Gohlke, H.FZJ* ; Gattermann, N. ; Hallek, M. ; Herling, C. D. ; König, J. ; Grimm, C. ; Herwig, R. ; Zarnack, K. ; Schweiger, M. R. (Corresponding author)
Long-read transcriptome sequencing of CLL and MDS patients uncovers molecular effects of SF3B1 mutations
Genome research 34, 1832-1848 (2024) [10.1101/gr.279327.124]2024   Files BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Dluhosch, D. ; Kersten, L. S. ; Schott-Verdugo, S.FZJ* ; Hoppen, C. ; Schwarten, M.FZJ* ; Willbold, D.FZJ* ; Gohlke, H.FZJ* ; Groth, G. (Corresponding author)
Structure and dimerization properties of the plant-specific copper chaperone CCH
Scientific reports 14(1), 19099 (2024) [10.1038/s41598-024-69532-y]2024   Files BibTeX | EndNote: XML, Text | RIS

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The Antioxidant and HDAC-Inhibitor α-Lipoic Acid Is Synergistic with Exemestane in Estrogen Receptor-Positive Breast Cancer Cells
International journal of molecular sciences 25(15), 8455 - (2024) [10.3390/ijms25158455]2024   Files BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Becker, D.FZJ* ; Bharatam, P. V. ; Gohlke, H. (Corresponding author)FZJ*
Molecular Mechanisms Underlying Single Nucleotide Polymorphism-Induced Reactivity Decrease in CYP2D6
Journal of chemical information and modeling 64(15), 6026 - 6040 (2024) [10.1021/acs.jcim.4c00276]2024   Files BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Escobedo, F. ; Gospalswamy, M. ; Hägerbäumer, P. ; Stank, T. J. ; Victor, J. ; Groth, G. ; Gohlke, H.FZJ* ; Dargel, C. (Corresponding author) ; Hellweg, T. (Corresponding author) ; Etzkorn, M. (Corresponding author)FZJ*
Characterization of Size-tuneable Aescin-Lipid Nanoparticles as Platform for Stabilization of Membrane Proteins
Colloids and surfaces / B 242, 114071 (2024) [10.1016/j.colsurfb.2024.114071]2024   Files BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Schmitt, L. ; Hoppe, J. ; Cea-Medina, P. ; Bruch, P.-M. ; Krings, K. S. ; Lechtenberg, I. ; Drießen, D. ; Peter, C. ; Bhatia, S. ; Dietrich, S. ; Stork, B. ; Fritz, G. ; Gohlke, H.FZJ* ; Müller, T. J. J. ; Wesselborg, S. (Corresponding author)
Novel meriolin derivatives potently inhibit cell cycle progression and transcription in leukemia and lymphoma cells via inhibition of cyclin-dependent kinases (CDKs)
Cell death discovery 10(1), 279 (2024) [10.1038/s41420-024-02056-6]2024   Files BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Kaiser, J. ; Gertzen, C. G. W. ; Bernauer, T. ; Nitsche, V. ; Höfner, G. ; Niessen, K. V. ; Seeger, T. ; Paintner, F. F. ; Wanner, K. T. ; Steinritz, D. ; Worek, F. ; Gohlke, H. (Corresponding author)FZJ*
Identification of ligands binding to MB327-PAM-1, a binding pocket relevant for resensitization of nAChRs
Toxicology letters 398, 91-104 (2024) [10.1016/j.toxlet.2024.05.013]2024   Files BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Bernauer, T. ; Nitsche, V. ; Kaiser, J. ; Gertzen, C. G. W. ; Höfner, G. ; Niessen, K. V. ; Seeger, T. ; Steinritz, D. ; Worek, F. ; Gohlke, H.FZJ* ; Wanner, K. T. ; Paintner, F. F. (Corresponding author)
Synthesis and biological evaluation of novel MB327 analogs as resensitizers for desensitized nicotinic acetylcholine receptors after intoxication with nerve agents
Toxicology letters 397, 151 - 162 (2024) [10.1016/j.toxlet.2024.05.011]2024   Files BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Burman, J. ; Manchanda, K. ; Bhakhar, K. A. ; Boharupi, A. N. ; Gohlke, H.FZJ* ; Bharatam, P. V. (Corresponding author)
A comparative electronic structure analysis of reactive metabolites of oxicams
Computational and theoretical chemistry 1237, 114648 - (2024) [10.1016/j.comptc.2024.114648]2024 BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Nitsche, V. ; Höfner, G. ; Kaiser, J. ; Gertzen, C. G. W. ; Seeger, T. ; Niessen, K. V. ; Steinritz, D. ; Worek, F. ; Gohlke, H.FZJ* ; Paintner, F. F. ; Wanner, K. T. (Corresponding author)
MS Binding Assays with UNC0642 as reporter ligand for the MB327 binding site of the nicotinic acetylcholine receptor
Toxicology letters 392, 94 - 106 (2024) [10.1016/j.toxlet.2024.01.003]2024   Files BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Schmitz, B. ; Frieg, B.FZJ* ; Homeyer, N. ; Jessen, G. ; Gohlke, H. (Corresponding author)FZJ*
Extracting binding energies and binding modes from biomolecular simulations of fragment binding to endothiapepsin
Archiv der Pharmazie 357(5), e2300612 (2024) [10.1002/ardp.202300612]2024   Files BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Lin, C. ; Kuffour, E. O. ; Li, T. ; Gertzen, C. G. W. ; Kaiser, J. ; Luedde, T. ; König, R. ; Gohlke, H.FZJ* ; Münk, C. (Corresponding author)
The ISG15-Protease USP18 Is a Pleiotropic Enhancer of HIV-1 Replication
Viruses 16(4), 485 - (2024) [10.3390/v16040485]2024   Files BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Frieg, B.FZJ* ; Han, M. ; Giller, K. ; Dienemann, C. ; Riedel, D. ; Becker, S. (Corresponding author) ; Andreas, L. B. (Corresponding author) ; Griesinger, C. (Corresponding author) ; Schröder, G. F. (Corresponding author)FZJ*
Cryo-EM structures of lipidic fibrils of amyloid-β (1-40)
Nature Communications 15(1), 1297 (2024) [10.1038/s41467-023-43822-x]2024   Files BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Gentile, R.Extern* ; Modric, M.FZJ* ; Thiele, B.FZJ* ; Jaeger, K.-E.FZJ* ; Kovacic, F. (Corresponding author)FZJ* ; Schott-Verdugo, S.FZJ* ; Gohlke, H. (Corresponding author)FZJ*
Molecular Mechanisms Underlying Medium-Chain Free Fatty Acid-Regulated Activity of the Phospholipase PlaF from Pseudomonas aeruginosa
JACS Au 4(3), 958 - 973 (2024) [10.1021/jacsau.3c00725]2024   Files BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Zhang, H. ; Dierkes, R. F. ; Perez-Garcia, P. ; Costanzi, E. ; Dittrich, J. ; Cea, P. A. ; Gurschke, M. ; Applegate, V. ; Partus, K. ; Schmeisser, C. ; Pfleger, C. ; Gohlke, H.FZJ* ; Smits, S. H. J. ; Chow, J. ; Streit, W. R. (Corresponding author)
The metagenome‐derived esterase PET40 is highly promiscuous and hydrolyses polyethylene terephthalate ( PET )
The FEBS journal 291(1), 70-91 (2024) [10.1111/febs.16924]2024   Files BibTeX | EndNote: XML, Text | RIS

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Diagnostic workup of suspected hereditary cholestasis in adults: a case report
Exploration of digestive diseases 2, 34-43 (2023) [10.37349/edd.2023.00016]2023   Files BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Haase, M.FZJ* ; David, B.FZJ* ; Paschold, B.FZJ* ; Classen, T.FZJ* ; Schneider, P. ; Pozhydaieva, N. ; Gohlke, H.FZJ* ; Pietruszka, J. (Corresponding author)FZJ*
Application of the C3-Methyltransferase StspM1 for the Synthesis of the Natural Pyrroloindole Motif
ACS catalysis 14(XXX), 227–236 (NA) [10.1021/acscatal.3c04952]NA   Files BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Twizerimana, A. P. ; Becker, D.FZJ* ; Zhu, S. ; Luedde, T. ; Gohlke, H.FZJ* ; Münk, C. (Corresponding author)
The cyclophilin A-binding loop of the capsid regulates the human TRIM5α sensitivity of nonpandemic HIV-1
Proceedings of the National Academy of Sciences of the United States of America 120(48), e2306374120 (2023) [10.1073/pnas.2306374120]2023   Files BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Lin, C. ; Kuffour, E. O. ; Fuchs, N. V. ; Gertzen, C. G. W. ; Kaiser, J. ; Hirschenberger, M. ; Tang, X. ; Xu, H. C. ; Michel, O. ; Tao, R. ; Haase, A. ; Martin, U. ; Kurz, T. ; Drexler, I. ; Görg, B. ; Lang, P. A. ; Luedde, T. ; Sparrer, K. M. J. ; Gohlke, H.FZJ* ; König, R. ; Münk, C. (Corresponding author)
Regulation of STING activity in DNA sensing by ISG15 modification
Cell reports 42(11), 113277 - (2023) [10.1016/j.celrep.2023.113277]2023   Files BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Musyaffa, F. A. ; Rapp, K. ; Gohlke, H. (Corresponding author)FZJ*
LISTER: Semiautomatic Metadata Extraction from Annotated Experiment Documentation in eLabFTW
Journal of chemical information and modeling 63(20), 6224 - 6238 (2023) [10.1021/acs.jcim.3c00744]2023   Files BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Case, D. A. ; Aktulga, H. M. ; Belfon, K. ; Cerutti, D. S. ; Cisneros, G. A. ; Cruzeiro, V. W. D. ; Forouzesh, N. ; Giese, T. J. ; Götz, A. W. ; Gohlke, H.FZJ* ; Izadi, S. ; Kasavajhala, K. ; Kaymak, M. C. ; King, E. ; Kurtzman, T. ; Lee, T.-S. ; Li, P. ; Liu, J.FZJ* ; Luchko, T. ; Luo, R. ; Manathunga, M. ; Machado, M. R. ; Nguyen, H. M. ; O’Hearn, K. A. ; Onufriev, A. V. ; Pan, F. ; Pantano, S. ; Qi, R. ; Rahnamoun, A. ; Risheh, A. ; Schott-Verdugo, S.FZJ* ; Shajan, A. ; Swails, J. ; Wang, J. ; Wei, H. ; Wu, X. ; Wu, Y. ; Zhang, S.FZJ* ; Zhao, S. ; Zhu, Q. ; Cheatham, T. E. ; Roe, D. R. ; Roitberg, A. ; Simmerling, C. ; York, D. M. ; Nagan, M. C. (Corresponding author) ; Merz, K. M. (Corresponding author)
AmberTools
Journal of chemical information and modeling 63(20), 6183 - 6191 (2023) [10.1021/acs.jcim.3c01153]2023   Files BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Zielinski, M.FZJ* ; Peralta Reyes, F.FZJ* ; Gremer, L. (Corresponding author)FZJ* ; Schemmert, S.FZJ* ; Frieg, B.FZJ* ; Schäfer, L. ; Willuweit, A.FZJ* ; Donner, L. ; Elvers, M. ; Nilsson, L. N. G. ; Syvänen, S. ; Sehlin, D. ; Ingelsson, M. ; Willbold, D. (Corresponding author)FZJ* ; Schröder, G. (Corresponding author)FZJ*
Cryo-EM of Aβ Fibrils from Mouse Models find tg-APPArcSwe fibrils resemble those found in sporadic Alzheimer's disease patients
Nature neuroscience 26, 2073-2080 (2023) [10.1038/s41593-023-01484-4]2023   Files BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Yakici, N. ; Kreins, A. Y. ; Catak, M. C. ; Babayeva, R. ; Erman, B. ; Kenney, H. ; Gungor, H. E. ; Cea, P. A. ; Kawai, T. ; Bosticardo, M. ; Delmonte, O. M. ; Adams, S. ; Fan, Y.-T. ; Pala, F. ; Turkyilmaz, A. ; Howley, E. ; Worth, A. ; Kot, H. ; Sefer, A. P. ; Kara, A. ; Bulutoglu, A. ; Eltan, S. B. ; Altunbas, M. Y. ; Bayram, F. ; Karakus, I. S. ; Karatay, E. ; Tekeoglu, S. D. ; Eser, M. ; Albayrak, D. ; Citli, S. ; Kiykim, A. ; Karakoc-Aydiner, E. ; Ozen, A. ; Ghosh, S. ; Gohlke, H.FZJ* ; Orhan, F. ; Notarangelo, L. D. ; Davies, E. G. ; Baris, S. (Corresponding author)
Expanding the clinical and immunological phenotypes of PAX1-deficient SCID and CID patients
Clinical immunology 255, 109757 (2023) [10.1016/j.clim.2023.109757]2023   Files BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Perez-Garcia, P. ; Chow, J. ; Costanzi, E. ; Gurschke, M. ; Dittrich, J. ; Dierkes, R. F. ; Molitor, R.FZJ* ; Applegate, V. ; Feuerriegel, G. ; Tete, P. ; Danso, D. ; Thies, S.FZJ* ; Schumacher, J. ; Pfleger, C. ; Jaeger, K.-E.FZJ* ; Gohlke, H.FZJ* ; Smits, S. H. J. ; Schmitz, R. A. (Corresponding author) ; Streit, W. R. (Corresponding author)
An archaeal lid-containing feruloyl esterase degrades polyethylene terephthalate
Communications chemistry 6(1), 193 (2023) [10.1038/s42004-023-00998-z]2023   Files BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Peulen, T. O. ; Hengstenberg, C. S. ; Biehl, R.FZJ* ; Dimura, M. ; Lorenz, C. ; Valeri, A. ; Folz, J. ; Hanke, C. A. ; Ince, S. ; Vöpel, T. ; Farago, B. ; Gohlke, H.FZJ* ; Klare, J. P. (Corresponding author) ; Stadler, A. M. (Corresponding author)FZJ* ; Seidel, C. A. (Corresponding author) ; Herrmann, C. (Corresponding author)
Integrative dynamic structural biology unveils conformers essential for the oligomerization of a large GTPase
eLife 12, e79565 (2023) [10.7554/eLife.79565]2023   Files BibTeX | EndNote: XML, Text | RIS

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Combining structural and coevolution information to unveil allosteric sites
Chemical science 14(25), 7057-7067 (2023) [10.1039/D2SC06272K]2023   Files BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Stalke, A. (Corresponding author) ; Behrendt, A. ; Hennig, F. ; Gohlke, H.FZJ* ; Buhl, N. ; Reinkens, T. ; Baumann, U. ; Schlegelberger, B. ; Illig, T. ; Pfister, E.-D. ; Skawran, B.
Functional characterization of novel or yet uncharacterized ATP7B missense variants detected in patients with clinical Wilson's disease
Clinical genetics 104(2), 174-185 (2023) [10.1111/cge.14352]2023   Files BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Dittrich, J. ; Popara, M. ; Kubiak, J. ; Dimura, M. ; Schepers, B. ; Verma, N. ; Schmitz, B. ; Dollinger, P. ; Kovacic, F.FZJ* ; Jaeger, K.-E. (Corresponding author)FZJ* ; Seidel, C. A. M. (Corresponding author) ; Peulen, T.-O. (Corresponding author) ; Gohlke, H. (Corresponding author)FZJ*
Resolution of Maximum Entropy Method-Derived Posterior Conformational Ensembles of a Flexible System Probed by FRET and Molecular Dynamics Simulations
Journal of chemical theory and computation 19(8), 2389 - 2409 (2023) [10.1021/acs.jctc.2c01090]2023   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article van der Weg, K. J.FZJ* ; Gohlke, H. (Corresponding author)FZJ*
TopEnzyme: a framework and database for structural coverage of the functional enzyme space
Bioinformatics 39(3), btad116 (2023) [10.1093/bioinformatics/btad116]2023   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Marasco, R. ; Fusi, M. ; Coscolín, C. ; Barozzi, A. ; Almendral, D. ; Bargiela, R. ; Nutschel, C. G. n.FZJ* ; Pfleger, C. ; Dittrich, J. ; Gohlke, H.FZJ* ; Matesanz, R. ; Sanchez-Carrillo, S. ; Mapelli, F. ; Chernikova, T. N. ; Golyshin, P. N. ; Ferrer, M. (Corresponding author) ; Daffonchio, D. (Corresponding author)
Enzyme adaptation to habitat thermal legacy shapes the thermal plasticity of marine microbiomes
Nature Communications 14(1), 1045 (2023) [10.1038/s41467-023-36610-0]2023   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Loading and Co-Solvent-Triggered Release of Okanin, a C4 Plant Key Enzyme Inhibitor, into/from Functional Microgels
The chemical engineering journal 460, 141631 (2023) [10.1016/j.cej.2023.141631]2023   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Atomic Resolution Insights into pH Shift Induced Deprotonation Events in LS-Shaped Aβ(1–42) Amyloid Fibrils
Journal of the American Chemical Society 145(4), 2161–2169 (2023) [10.1021/jacs.2c09231]2023   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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The architecture of the 10‐23 DNA zyme and its implications for DNA ‐mediated catalysis
The FEBS journal 290(8), 2011-2021 (NA) [10.1111/febs.16698]NA   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Cumulative Millisecond-Long Sampling for a Comprehensive Energetic Evaluation of Aqueous Ionic Liquid Effects on Amino Acid Interactions
Journal of chemical information and modeling 63(1), 281–298 (NA) [10.1021/acs.jcim.2c01123]NA   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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A novel binding site in the nicotinic acetylcholine receptor for MB327 can explain its allosteric modulation relevant for organophosphorus-poisoning treatment
Toxicology letters 373, 160-171 (2023) [10.1016/j.toxlet.2022.11.018]2023   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Contribution to a conference proceedings/Contribution to a book Koenig, F. ; Mulnaes, D. ; van der Weg, K.FZJ* ; Gohlke, H. (Corresponding author)FZJ*
TopSuite: Collection of Deep Learning-Based Metamethods to Predict and Evaluate Protein Structures and Properties
2022NIC Symposium 2022: proceedings
NIC Symposium 2022, JülichJülich, Germany, 29 Sep 2022 - 30 Sep 20222022-09-292022-09-30 Jülich : Forschungszentrum Jülich GmbH Zentralbibliothek, Verlag, Publication Series of the John von Neumann Institute for Computing (NIC) NIC Series 51, 47 - 54 (2022)2022   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Molecular interactions of FG nucleoporin repeats at high resolution
Nature chemistry 14(11), 1278 - 1285 (2022) [10.1038/s41557-022-01035-7]2022   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Antonschmidt, L. ; Matthes, D. ; Dervişoğlu, R. ; Frieg, B.FZJ* ; Dienemann, C. ; Leonov, A. ; Nimerovsky, E. ; Sant, V. ; Ryazanov, S. ; Giese, A. ; Schröder, G. F.FZJ* ; Becker, S. ; de Groot, B. L. (Corresponding author) ; Griesinger, C. (Corresponding author) ; Andreas, L. B. (Corresponding author)
The clinical drug candidate anle138b binds in a cavity of lipidic α-synuclein fibrils
Nature Communications 13(1), 5385 (2022) [10.1038/s41467-022-32797-w]2022   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Quaternary structure of patient-homogenate amplified α-synuclein fibrils modulates seeding of endogenous α-synuclein
Communications biology 5(1), 1040 (2022) [10.1038/s42003-022-03948-y]2022   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Frieg, B.FZJ* ; Antonschmidt, L. ; Dienemann, C. ; Geraets, J. A. ; Najbauer, E. E. ; Matthes, D. ; de Groot, B. L. ; Andreas, L. B. ; Becker, S. ; Griesinger, C. (Corresponding author) ; Schröder, G. F. (Corresponding author)FZJ*
The 3D structure of lipidic fibrils of α-synuclein
Nature Communications 13(1), 6810 (2022) [10.1038/s41467-022-34552-7]2022   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Enzymatic C3-Methylation of Indoles Using Methyltransferase PsmD─Crystal Structure, Catalytic Mechanism, and Preparative Applications
ACS catalysis 12(22), 14130 - 14139 (2022) [10.1021/acscatal.2c04240]2022   Files BibTeX | EndNote: XML, Text | RIS

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Identification and Characterization of the Haloperoxidase VPO-RR from Rhodoplanes roseus by Genome Mining and Structure-Based Catalytic Site Mapping
Catalysts 12(10), 1195 - (2022) [10.3390/catal12101195]2022   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Cutsail, G. ; Schott-Verdugo, S.FZJ* ; Müller, L. ; DeBeer, S. ; Groth, G. ; Gohlke, H. (Corresponding author)FZJ*
Spectroscopic and QM/MM studies of the Cu(I) binding site of the plant ethylene receptor ETR1
Biophysical journal 121(20), 3862-3873 (2022) [10.1016/j.bpj.2022.09.007]2022   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Ramp, P.FZJ* ; Pfleger, C. ; Dittrich, J. ; Mack, C.FZJ* ; Gohlke, H. (Corresponding author)FZJ* ; Bott, M. (Corresponding author)FZJ*
Physiological, Biochemical, and Structural Bioinformatic Analysis of the Multiple Inositol Dehydrogenases from Corynebacterium glutamicum
Microbiology spectrum 10(5), e01950-22 (2022) [10.1128/spectrum.01950-22]2022   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Jayaraman, K. ; Trachtmann, N. ; Sprenger, G. A. (Corresponding author) ; Gohlke, H. (Corresponding author)FZJ*
Protein engineering for feedback resistance in 3-deoxy-D-arabino-heptulosonate 7-phosphate synthase
Applied microbiology and biotechnology 106, 6505–6517 (2022) [10.1007/s00253-022-12166-9]2022   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Met/Val129 polymorphism of the full-length human prion protein dictates distinct pathways of amyloid formation
The journal of biological chemistry 298(10), 102430 (2022) [10.1016/j.jbc.2022.102430]2022   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Vasor: Accurate prediction of variant effects for amino acid substitutions in multidrug resistance protein 3
Hepatology communications 6(11), 3098-3111 (2022) [10.1002/hep4.2088]2022   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Total Synthesis of the Antimycobacterial Natural Product Chlorflavonin and Analogs via a Late-Stage Ruthenium(II)-Catalyzed ortho-C(sp2)-H-Hydroxylation
Pharmaceuticals 15(8), 984 - (2022) [10.3390/ph15080984]2022   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Biophysical and pharmacokinetic characterization of a small-molecule inhibitor of RUNX1/ETO tetramerization with anti-leukemic effects
Scientific reports 12(1), 14158 (2022) [10.1038/s41598-022-17913-6]2022   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Uncoupling of Voltage- and Ligand-Induced Activation in HCN2 Channels by Glycine Inserts
Frontiers in physiology 13, 895324 (2022) [10.3389/fphys.2022.895324]2022   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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A MademoiseLLE domain binding platform links the key RNA transporter to endosomes
PLoS Genetics 18(6), e1010269 - (2022) [10.1371/journal.pgen.1010269]2022   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Rational Design Yields Molecular Insights on Leaf-Binding of Anchor Peptides
ACS applied materials & interfaces 14(25), 28412–28426 (2022) [10.1021/acsami.2c00648]2022   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Structural, mechanistic and physiological insights into phospholipase A-mediated membrane phospholipid degradation in Pseudomonas aeruginosa
eLife 11, e72824 (2022) [10.7554/eLife.72824]2022   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Recurrent Germline Variant in RAD21 Predisposes Children to Lymphoblastic Leukemia or Lymphoma
International journal of molecular sciences 23(9), 5174 - (2022) [10.3390/ijms23095174]2022   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Development of a First-in-Class Small-Molecule Inhibitor of the C-Terminal Hsp90 Dimerization
ACS central science 8(5), 636–655 (2022) [10.1021/acscentsci.2c00013]2022   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Functional and structural characterization of interactions between opposite subunits in HCN pacemaker channels
Communications biology 5(1), 430 (2022) [10.1038/s42003-022-03360-6]2022   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Mapping the helix arrangement of the reconstituted ETR1 ethylene receptor transmembrane domain by EPR spectroscopy
RSC Advances 12, 7352 - 7356 (2022) [10.1039/D2RA00604A]2022   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Single MHC‐I Expression Promotes Virus‐Induced Liver Immunopathology
Hepatology communications 6(7), 1620-1633 (2022) [10.1002/hep4.1913]2022   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Structure and function of redox-sensitive superfolder green fluorescent protein variant
Antioxidants & redox signaling 37(1-3), ars.2021.0234 (2022) [10.1089/ars.2021.0234]2022   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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A phospholipase B from Pseudomonas aeruginosa with activity towards endogenous phospholipids affects biofilm assembly
Biochimica et biophysica acta / Molecular and cell biology of lipids 1867(4), 159101 - (2022) [10.1016/j.bbalip.2021.159101]2022   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Time-resolved structural analysis of an RNA-cleaving DNA catalyst
Nature <London> 601, 144-149 (2022) [10.1038/s41586-021-04225-4]2022   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Critical Assessment of Structure-based Approaches to Improve Protein Resistance in Aqueous Ionic Liquids by Enzyme-wide Saturation Mutagenesis
Computational and structural biotechnology journal 20, 399-409 (2022) [10.1016/j.csbj.2021.12.018]2022   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Respiratory and C4-photosynthetic NAD-malic enzyme coexist in bundle sheath cell mitochondria and evolved via association of differentially adapted subunits
The plant cell 34(1), 597–615 (2022) [10.1093/plcell/koab265]2022   Files BibTeX | EndNote: XML, Text | RIS

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Unsaturated fatty acids augment protein transport via the SecA:SecYEG translocon
The FEBS journal 289(1), 140-162 (2022) [10.1111/febs.16140]2022   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Conformational heterogeneity coupled with β-fibril formation of a scaffold protein involved in chronic mental illnesses
Translational Psychiatry 11(1), 639 (2021) [10.1038/s41398-021-01765-1]2021   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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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   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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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   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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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   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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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

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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

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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

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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   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Development of a Biosensor Platform for Phenolic Compounds Using a Transition Ligand Strategy
ACS synthetic biology 10(8), 2002–2014 (2021) [10.1021/acssynbio.1c00165]2021   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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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

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Aqueous ionic liquids redistribute local enzyme stability via long-range perturbation pathways
Computational and structural biotechnology journal 19, 4248-4264 (2021) [10.1016/j.csbj.2021.07.001]2021   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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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   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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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

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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   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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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

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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   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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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

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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   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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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

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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

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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   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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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

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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

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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   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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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

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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

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Functional and structural characterization of interactions between opposite subunits in HCN pacemaker channels
bioRxiv beta (2020) [10.1101/2020.09.21.305797]2020 BibTeX | EndNote: XML, Text | RIS

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The Puzzle of Metabolite Exchange and Identification of Putative Octotrico Peptide Repeat Expression Regulators in the Nascent Photosynthetic Organelles of Paulinella chromatophora
Frontiers in microbiology 11, 607182 (2020) [10.3389/fmicb.2020.607182]2020   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Cumulative Submillisecond All-Atom Simulations of the Temperature-Induced Coil-to-Globule Transition of Poly( N -vinylcaprolactam) in Aqueous Solution
Macromolecules 53(22), 9793–9810 (2020) [10.1021/acs.macromol.0c01896]2020   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Automated and optimally FRET-assisted structural modeling
Nature Communications 11(1), 5394 (2020) [10.1038/s41467-020-19023-1]2020   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Loop 1 of APOBEC3C regulates its antiviral activity against HIV-1
Journal of molecular biology 432(23), 6200-6227 (2020) [10.1016/j.jmb.2020.10.014]2020   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Semisynthetic Analogs of the Antibiotic Fidaxomicin—Design, Synthesis, and Biological Evaluation
ACS medicinal chemistry letters 11(12), 2414–2420 (2020) [10.1021/acsmedchemlett.0c00381]2020   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Characterization of the nucleotide-binding domain NsrF from the BceAB-type ABC-transporter NsrFP from the human pathogen Streptococcus agalactiae
Scientific reports 10(1), 15208 (2020) [10.1038/s41598-020-72237-7]2020   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Cell type-dependent escape of capsid inhibitors by simian immunodeficiency virus SIVcpz
Journal of virology 94(23), e01338-20 (2020) [10.1128/JVI.01338-20]2020   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Mechanism of fully-reversible, pH-sensitive inhibition of human glutamine synthetase by tyrosine nitration
Journal of chemical theory and computation 16(7), 4694–4705 (2020) [10.1021/acs.jctc.0c00249]2020   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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AMBER-DYES in AMBER: Implementation of fluorophore and linker parameters into AmberTools
The journal of chemical physics 152(22), 221103 (2020) [10.1063/5.0007630]2020   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Binding Modes of Thioflavin T and Congo Red to the Fibril Structure of Amyloid-β(1–42)
Chemical communications 56, 7589-7592 (2020) [10.1039/D0CC01161D]2020   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Quantitative assessment of the determinant structural differences between redox-active and inactive glutaredoxins
Nature Communications 11(1), 1725 (2020) [10.1038/s41467-020-15441-3]2020   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Fluorophore-labeled cyclic nucleotides as potent agonists of cyclic nucleotide-regulated ion channels
ChemBioChem 21(16), 2311-2320 (2020) [10.1002/cbic.202000116]2020   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Evidence for functional selectivity in TUDC- and norUDCA-induced signal transduction via α5β1 integrin towards choleresis
Scientific reports 10(1), 5795 (2020) [10.1038/s41598-020-62326-y]2020   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Resolving dynamics and function of transient states in single enzyme molecules
Nature Communications 11(1), 1231 (2020) [10.1038/s41467-020-14886-w]2020   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Contribution to a conference proceedings/Contribution to a book Frieg, B.FZJ* ; Gohlke, H. (Corresponding author)FZJ*
Simulating Thioflavin T and Congo Red Binding to the Fibril Structure of Amyloid-$ß$(1-42)
2020NIC Symposium 2020
NIC Symposium 2020, JülichJülich, Germany, 27 Feb 2020 - 28 Feb 20202020-02-272020-02-28 Jülich : Forschungszentrum Jülich GmbH Zentralbibliothek, Verlag, Publication Series of the John von Neumann Institute for Computing (NIC) NIC Series 50, 53 - 61 (2020)2020   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Viegas, A. ; Dollinger, P. ; Verma, N. ; Kubiak, J. ; Viennet, T. ; Seidel, C. A. M.Extern* ; Gohlke, H. (Corresponding author)FZJ* ; Etzkorn, M. (Corresponding author)FZJ* ; Kovacic, F.FZJ* ; Jaeger, K.-E. (Corresponding author)FZJ*
Structural and dynamic insights revealing how lipase binding domain MD1 of Pseudomonas aeruginosa foldase affects lipase activation
Scientific reports 10(1), 3578 (2020) [10.1038/s41598-020-60093-4]2020   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Bollinger, A.FZJ* ; Thies, S.FZJ* ; Knieps-Grünhagen, E.FZJ* ; Gertzen, C. ; Kobus, S. ; Höppner, A. ; Ferrer, M. ; Gohlke, H.FZJ* ; Smits, S. H. J. ; Jaeger, K.-E. (Corresponding author)FZJ*
A Novel Polyester Hydrolase From the Marine Bacterium Pseudomonas aestusnigri – Structural and Functional Insights
Frontiers in microbiology 11, 114 (2020) [10.3389/fmicb.2020.00114]2020   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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TopModel: Template-based protein structure prediction at low sequence identity using top-down consensus and deep neural networks
Journal of chemical theory and computation 16(3), 1953-1967 (2020) [10.1021/acs.jctc.9b00825]2020   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Systematically scrutinizing the impact of substitution sites on thermostability and detergent tolerance for Bacillus subtilis lipase A
Journal of chemical information and modeling 60(3), 1568-1584 (2020) [10.1021/acs.jcim.9b00954]2020   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Wäschenbach, L. ; Gertzen, C. G. W.FZJ* ; Keitel, V. ; Gohlke, H. (Corresponding author)FZJ*
Dimerization energetics of the G‐protein coupled bile acid receptor TGR5 from all‐atom simulations
Journal of computational chemistry 41(9), 874-884 (2020) [10.1002/jcc.26135]2020   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Verma, N. ; Dollinger, P. ; Kovacic, F.FZJ* ; Jaeger, K.-E.FZJ* ; Gohlke, H. (Corresponding author)FZJ*
The Membrane-Integrated Steric Chaperone Lif Facilitates Active Site Opening of Pseudomonas aeruginosa Lipase A
Journal of computational chemistry 4(6), 500-512 (2020) [10.1002/jcc.26085]2020   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Dimura, M. ; Ottavio Peulen, T. ; Sanabria, H. ; Rodnin, D. ; Hemmen, K. ; Seidel, C. A. M. (Corresponding author)Extern* ; Gohlke, H. (Corresponding author)FZJ*
Automated and Optimally FRET-Assisted Structural Modeling
Biophysical journal 116(3, Suppl 1) 333a - (2019) [10.1016/j.bpj.2018.11.1815]2019   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Krieger, V. ; Hamacher, A. ; Cao, F. ; Stenzel, K. ; Gertzen, C. G. W.FZJ* ; Schäker-Hübner, L. ; Kurz, T. ; Gohlke, H.FZJ* ; Dekker, F. J. ; Kassack, M. U. (Corresponding author) ; Hansen, F. K. (Corresponding author)
Synthesis of peptoid-based class I selective histone deacetylase inhibitors with chemosensitizing properties
Journal of medicinal chemistry 62(24), 11260-11279 (2019) [10.1021/acs.jmedchem.9b01489]2019   Files BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Wienen-Schmidt, B. ; Schmidt, D. ; Gerber, H.-D. ; Heine, A. ; Gohlke, H.FZJ* ; Klebe, G. (Corresponding author)
Surprising Non-Additivity of Methyl-Groups in Drug-Kinase Interaction
ACS chemical biology 14(12), 2585-2594 (2019) [10.1021/acschembio.9b00476]2019   Files BibTeX | EndNote: XML, Text | RIS

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N 6 -modified cAMP derivatives that activate protein kinase A also act as full agonists of murine HCN2 channels
The journal of biological chemistry 294, 17978-17987 (2019) [10.1074/jbc.RA119.010246]2019   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Basal Histamine H4 Receptor Activation: Agonist Mimicry by the Diphenylalanine Motif
Chemistry - a European journal 25(64), 14613-14624 (2019) [10.1002/chem.201902801]2019   Files BibTeX | EndNote: XML, Text | RIS

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C-terminal Modulators of Heat Shock Protein of 90 kDa (HSP90): State of Development and Modes of Action
Bioorganic & medicinal chemistry 27(21), 115080 (2019) [10.1016/j.bmc.2019.115080]2019   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Small-molecule inhibitors of nisin resistance protein NSR from the human pathogen Streptococcus agalactiae
Bioorganic & medicinal chemistry 27(20), 115079 (2019) [10.1016/j.bmc.2019.115079]2019   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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The tetrahydroxanthone-dimer phomoxanthone A is a strong inducer of apoptosis in cisplatin-resistant solid cancer cells
Bioorganic & medicinal chemistry 27(19), 115044 (2019) [10.1016/j.bmc.2019.115044]2019 BibTeX | EndNote: XML, Text | RIS

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Fluorescent analogs of peptoid-based HDAC inhibitors: Synthesis, biological activity and cellular uptake kinetics
Bioorganic & medicinal chemistry 27(19), 115039 - (2019) [10.1016/j.bmc.2019.07.055]2019   Files BibTeX | EndNote: XML, Text | RIS

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Partially inserted nascent chain unzips the lateral gate of the Sec translocon
EMBO reports 20, e48191 (2019) [10.15252/embr.201948191]2019   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Posttranslational modification of the NADP-malic enzyme involved in C4 photosynthesis fine-tunes the enzymatic activity during the day
The plant cell 31(10), 2525-2539 (2019) [10.1105/tpc.19.00406]2019   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Biallelic mutation of human SLC6A6 encoding the taurine transporter TAUT is linked to early retinal degeneration
The FASEB journal 33(10), 11507–11527 (2019) [10.1096/fj.201900914RR]2019   Files BibTeX | EndNote: XML, Text | RIS

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Isoform-specific Inhibition of N-methyl-D-aspartate Receptors by Bile Salts
Scientific reports 9(1), 10068 (2019) [10.1038/s41598-019-46496-y]2019   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Structural Model of the ETR1 Ethylene Receptor Transmembrane Sensor Domain
Scientific reports 9(1), 8869 (2019) [10.1038/s41598-019-45189-w]2019   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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PACKMOL-Memgen: A Simple-To-Use, Generalized Workflow for Membrane-Protein–Lipid-Bilayer System Building
Journal of chemical information and modeling 59(6), 2522-2528 (2019) [10.1021/acs.jcim.9b00269]2019   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Novel Fluorescent Cyclic Nucleotide Derivatives to Study CNG and HCN Channel Function
Biophysical journal 116(12), 2411-2422 (2019) [10.1016/j.bpj.2019.05.006]2019   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Calcium-promoted interaction between the C2-domain protein EHB1 and metal transporter IRT1 inhibits Arabidopsis iron acquisition
Plant physiology 180(3), 1564-1581 (2019) [10.1104/pp.19.00163]2019   Files BibTeX | EndNote: XML, Text | RIS

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Cosolvent-enhanced Sampling and Unbiased Identification of Cryptic Pockets Suitable for Structure-based Drug Design
Journal of chemical theory and computation 15(5), 3331–3343 (2019) [10.1021/acs.jctc.8b01295]2019   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Novel 3,4-Dihydroisocoumarins Inhibit Human P-gp and BCRP in Multidrug Resistant Tumors and Demonstrate Substrate Inhibition of Yeast Pdr5
Frontiers in pharmacology 10, 400 (2019) [10.3389/fphar.2019.00400]2019   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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JAK2 p.G571S in B-cell precursor acute lymphoblastic leukemia: a synergizing germline susceptibility
Leukemia 33, 2331–2335 (2019) [10.1038/s41375-019-0459-z]2019   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Pseudomonas aeruginosa esterase PA2949, a bacterial homolog of the human membrane esterase ABHD6: expression, purification and crystallization
Acta crystallographica / F Structural biology communications Section F F75(4), 270 - 277 (2019) [10.1107/S2053230X19002152]2019   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Phosphorylated tyrosine 93 of hepatitis C virus nonstructural protein 5A is essential for interaction with host c-Src and efficient viral replication
The journal of biological chemistry 294, 7388-7402 (2019) [10.1074/jbc.RA119.007656]2019   Files BibTeX | EndNote: XML, Text | RIS

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Co-culture of the fungus Fusarium tricinctum with Streptomyces lividans induces production of cryptic naphthoquinone dimers
RSC Advances 9(3), 1491 - 1500 (2019) [10.1039/C8RA09067J]2019   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Nutrient exchange in arbuscular mycorrhizal symbiosis from a thermodynamic point of view
The new phytologist 222(2), 1043-1053 (2019) [10.1111/nph.15646]2019   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Converging a Knowledge-Based Scoring Function: DrugScore2018
Journal of chemical information and modeling 59(1), 509–521 (2019) [10.1021/acs.jcim.8b00582]2019   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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FK506 resistance of Saccharomyces cerevisiae Pdr5 and Candida albicans Cdr1 involves mutations in the transmembrane domains and extracellular loops
Antimicrobial agents and chemotherapy 63(1), e01146-18 (2019) [10.1128/AAC.01146-18]2019   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Design, Synthesis and Biological Evaluation of β-Peptoid-Capped HDAC Inhibitors with Anti-Neuroblastoma and Anti-Glioblastoma Activity
MedChemComm 10(7), 1109-1115 (2019) [10.1039/C8MD00454D]2019   Files BibTeX | EndNote: XML, Text | RIS

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TopScore: Using Deep Neural Networks and Large Diverse Data Sets for Accurate Protein Model Quality Assessment
Journal of chemical theory and computation 14(11), 6117–6126 (2018) [10.1021/acs.jctc.8b00690]2018   Files BibTeX | EndNote: XML, Text | RIS

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Hydrophobic alkyl chains substituted to the 8-position of cyclic nucleotides enhance activation of CNG and HCN channels by an intricate enthalpy - entropy compensation
Scientific reports 8(1), 14960 (2018) [10.1038/s41598-018-33050-5]2018   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Relevance of N-terminal residues for amyloid-β binding to platelet integrin α IIb β 3 , integrin outside-in signaling and amyloid-β fibril formation
Cellular signalling 50, 121 - 130 (2018) [10.1016/j.cellsig.2018.06.015]2018   Files BibTeX | EndNote: XML, Text | RIS

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Interaction of Ochratoxin A and Its Thermal Degradation Product 2′R-Ochratoxin A with Human Serum Albumin
Toxins 10(7), 256 - (2018) [10.3390/toxins10070256]2018   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Bhatia, S. ; Diedrich, D. ; Frieg, B.FZJ* ; Ahlert, H. ; Stein, S. ; Bopp, B. ; Lang, F. ; Zang, T. ; Kröger, T. ; Ernst, T. ; Kögler, G. ; Krieg, A. ; Lüdeke, S. ; Kunkel, H. ; Rodrigues Moita, A. J. ; Kassack, M. U. ; Marquardt, V. ; Opitz, F. V. ; Oldenburg, M. ; Remke, M. ; Babor, F. ; Grez, M. ; Hochhaus, A. ; Borkhardt, A. ; Groth, G. ; Nagel-Steger, L.FZJ* ; Jose, J. ; Kurz, T. ; Gohlke, H.FZJ* ; Hansen, F. K. (Corresponding author) ; Hauer, J. (Corresponding author)
Targeting HSP90 dimerization via the C-terminus is effective in imatinib resistant CML and lacks heat shock response
Blood 132(3), 307-320 (2018) [10.1182/blood-2017-10-810986]2018 BibTeX | EndNote: XML, Text | RIS

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On the contributing role of the transmembrane domain for subunit-specific sensitivity of integrin activation
Scientific reports 8(1), 5733 (2018) [10.1038/s41598-018-23778-5]2018   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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Recognition motif and mechanism of ripening inhibitory peptides in plant hormone receptor ETR1
Scientific reports 8(1), 3890 (2018) [10.1038/s41598-018-21952-3]2018   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Contribution to a conference proceedings/Contribution to a book Gertzen, C. G. W. ; Keitel, V. ; Seidel, C. A. M. ; Gohlke, H. (Corresponding author)FZJ*
Unravelling the Di- and Oligomerisation Interfaces of the G-Protein Coupled Bile Acid Receptor TGR5 via Integrative Modelling
2018NIC Symposium 2018, JülichJülich, Germany, 22 Feb 2018 - 23 Feb 20182018-02-222018-02-23 Jülich : John von Neumann Institute for Computing, Publication Series of the John von Neumann Institute for Computing (NIC) NIC Series 49, 25 - 31 (2018)2018   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Pagani, G. ; Pereira, J. P. V. ; Stoldt, V. R. ; Beck, A. ; Scharf, R. E. ; Gohlke, H. (Corresponding author)FZJ*
The human platelet antigen-1b variant of $\alpha$$_{IIb}$β$_{3}$ allosterically shifts the dynamic conformational equilibrium of this integrin toward the active state
The journal of biological chemistry 293, 4830-4844 (2018) [10.1074/jbc.RA118.002149]2018   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Gu, Q. ; Zhang, Z. ; Gertzen, C. G. W. ; Häussinger, D. ; Gohlke, H.FZJ* ; Münk, C. (Corresponding author)
Identification of a Conserved Interface of Human Immunodeficiency Virus Type 1 and Feline Immunodeficiency Virus Vifs with Cullin 5
Journal of virology 92(6), e01697-17 (2018) [10.1128/JVI.01697-17]2018   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Skoczinski, P. (First author) ; Volkenborn, K. ; Fulton, A. ; Bhadauriya, A. ; Nutschel, C. ; Gohlke, H.FZJ* ; Knapp, A.FZJ* ; Jaeger, K.-E. (Corresponding author)FZJ*
Contribution of single amino acid and codon substitutions to the production and secretion of a lipase by Bacillus subtilis
Microbial cell factories 16(1), 160 (2017) [10.1186/s12934-017-0772-z]2017   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Hanke, C. ; Gohlke, H. (Corresponding author)FZJ*
Tertiary Interactions in the Unbound Guanine-Sensing Riboswitch Focus Functional Conformational Variability on the Binding Site
Journal of chemical information and modeling 57(11), 2822–2832 (2017) [10.1021/acs.jcim.7b00567]2017   Files BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Hermans, S. M. A. ; Pfleger, C. ; Nutschel, C. ; Hanke, C. A. ; Gohlke, H. (Corresponding author)FZJ*
Rigidity theory for biomolecules: concepts, software, and applications
Wiley interdisciplinary reviews / Computational Molecular Science 7(4), e1311 (2017) [10.1002/wcms.1311]2017 BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Ciupka, D. ; Gohlke, H. (Corresponding author)FZJ*
On the potential alternate binding change mechanism in a dimeric structure of Pyruvate Phosphate Dikinase
Scientific reports 7(1), 8020 (2017) [10.1038/s41598-017-08521-w]2017   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Bonus, M. (Corresponding author) ; Eichler, I. (Corresponding author) ; Gohlke, H. (Corresponding author)FZJ*
Lipid Transport by the ABC Transporter MDR3
Innovatives Supercomputing in Deutschland 15(1), 82-86 (2017)2017   Files  Fulltext Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Hanke, C. A. ; Gohlke, H.FZJ*
Force field dependence of riboswitch dynamics
Methods in enzymology 553, 163‐191 (2015) [10.1016/bs.mie.2014.10.056]2015 BibTeX | EndNote: XML, Text | RIS