Institut für Bio- und Geowissenschaften (IBG)

Bioinformatik (IBG-4)

Publikationen der NIC-Forschungsgruppe Computational Biophysical Chemistry

Vollständige Liste der Publikationen seit April 2017

Journal Article - Online First 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 NA, e2300612 (2024) [10.1002/ardp.202300612]2024 Files BibTeX | EndNote: XML, Text | RIS

Journal Article - Online First 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 DBCoverage BibTeX | EndNote: XML, Text | RIS

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 OpenAccess Files BibTeX | EndNote: XML, Text | RIS

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 OpenAccess Files BibTeX | EndNote: XML, Text | RIS

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 OpenAccess Files BibTeX | EndNote: XML, Text | RIS

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 OpenAccess Files BibTeX | EndNote: XML, Text | RIS

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 OpenAccess Files BibTeX | EndNote: XML, Text | RIS

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 OpenAccess Files BibTeX | EndNote: XML, Text | RIS

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 OpenAccess Files BibTeX | EndNote: XML, Text | RIS

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 OpenAccess Files BibTeX | EndNote: XML, Text | RIS

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 OpenAccess Files BibTeX | EndNote: XML, Text | RIS

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 OpenAccess Files BibTeX | EndNote: XML, Text | RIS

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 OpenAccess Files BibTeX | EndNote: XML, Text | RIS

Journal Article La Sala, G. (Corresponding author) ; Pfleger, C. ; Käck, H. ; Wissler, L. ; Nevin, P. ; Böhm, K. ; Janet, J. P. ; Schimpl, M. ; Stubbs, C. J. ; De Vivo, M. ; Tyrchan, C. ; Hogner, A. ; Gohlke, H. (Corresponding author)FZJ* ; Frolov, A. I. (Corresponding author)
Combining structural and coevolution information to unveil allosteric sites
Chemical science 14(25), 7057-7067 (2023) [10.1039/D2SC06272K]2023 OpenAccess Files BibTeX | EndNote: XML, Text | RIS

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 OpenAccess Files BibTeX | EndNote: XML, Text | RIS

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

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

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

Journal Article Dittrich, J. ; Kolodzy, F. ; Töpel, A. ; Hofmann, A. ; Groth, G. ; Pich, A. (Corresponding author) ; Gohlke, H. (Corresponding author)FZJ*
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 Embargoed OpenAccess Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Becker, N.FZJ* ; Frieg, B.FZJ* ; Gremer, L.FZJ* ; Kupreichyk, T.FZJ* ; Gardon, L.FZJ* ; Freiburg, P. ; Neudecker, P.FZJ* ; Willbold, D.FZJ* ; Gohlke, H. (Corresponding author)FZJ* ; Heise, H. (Corresponding author)FZJ*
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

Journal Article Borggräfe, J. ; Gertzen, C. G. W. ; Viegas, A. ; Gohlke, H. (Corresponding author)FZJ* ; Etzkorn, M. (Corresponding author)FZJ*
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

Journal Article El Harrar, T.FZJ* ; Gohlke, H. (Corresponding author)FZJ*
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

Journal Article Kaiser, J. ; Gertzen, C. G. W. ; Bernauer, T. ; Höfner, G. ; Niessen, K. V. ; Seeger, T. ; Paintner, F. F. ; Wanner, K. T. ; Worek, F. ; Thiermann, H. ; Gohlke, H. (Corresponding author)FZJ*
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 Embargoed OpenAccess Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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

Journal Article Ibáñez de Opakua, A. ; Geraets, J.FZJ* ; Frieg, B.FZJ* ; Dienemann, C. ; Savastano, A. ; Rankovic, M. ; Cima-Omori, M.-S. ; Schröder, G. F. (Corresponding author)FZJ* ; Zweckstetter, M. (Corresponding author)
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

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

Journal Article Frieg, B.FZJ* ; Geraets, J. A.FZJ* ; Strohäker, T. ; Dienemann, C. ; Mavroeidi, P. ; Jung, B. C. ; Kim, W. S. ; Lee, S.-J. ; Xilouri, M. ; Zweckstetter, M. (Corresponding author) ; Schröder, G. F. (Corresponding author)FZJ*
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

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

Journal Article Amariei, D. A.FZJ* ; Pozhydaieva, N. ; David, B.FZJ* ; Schneider, P.FZJ* ; Classen, T.FZJ* ; Gohlke, H.FZJ* ; Weiergräber, O. H.FZJ* ; Pietruszka, J. (Corresponding author)FZJ*
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

Journal Article Porta, N. ; Fejzagić, A. V.FZJ* ; Dumschott, K.FZJ* ; Paschold, B.FZJ* ; Usadel, B.FZJ* ; Pietruszka, J.FZJ* ; Classen, T. (Corresponding author)FZJ* ; Gohlke, H. (Corresponding author)FZJ*
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

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

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

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

Journal Article Pauly, T.FZJ* ; Bolakhrif, N.FZJ* ; Kaiser, J. ; Nagel-Steger, L.FZJ* ; Gremer, L.FZJ* ; Gohlke, H.FZJ* ; Willbold, D. (Corresponding author)FZJ*
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

Journal Article Behrendt, A. ; Golchin, P. ; König, F. ; Mulnaes, D. ; Stalke, A. ; Dröge, C. ; Keitel, V. ; Gohlke, H. (Corresponding author)FZJ*
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

Journal Article Berger, A. ; Knak, T. ; Kiffe-Delf, A.-L. ; Mudrovcic, K. ; Singh, V. ; Njoroge, M. ; Burckhardt, B. B. ; Gopalswamy, M. ; Lungerich, B. ; Ackermann, L. ; Gohlke, H.FZJ* ; Chibale, K. ; Kalscheuer, R. ; Kurz, T. (Corresponding author)
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

Journal Article Gopalswamy, M. ; Kroeger, T. ; Bickel, D. ; Frieg, B.FZJ* ; Akter, S. ; Schott-Verdugo, S.FZJ* ; Viegas, A. ; Pauly, T.FZJ* ; Mayer, M. ; Przibilla, J. ; Reiners, J. ; Nagel-Steger, L.FZJ* ; Smits, S. H. J. ; Groth, G. ; Etzkorn, M.FZJ* ; Gohlke, H. (Corresponding author)FZJ*
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

Journal Article Yüksel, S. ; Bonus, M. ; Schwabe, T. ; Pfleger, C. ; Zimmer, T. ; Enke, U. ; Saß, I. ; Gohlke, H. (Corresponding author)FZJ* ; Benndorf, K. (Corresponding author) ; Kusch, J. (Corresponding author)
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

Journal Article Devan, S.-K. ; Schott-Verdugo, S.FZJ* ; Müntjes, K. ; Bismar, L. ; Reiners, J. ; Hachani, E. ; Schmitt, L. ; Höppner, A. ; Smits, S. H. (Corresponding author) ; Gohlke, H. (Corresponding author)FZJ* ; Feldbrügge, M. (Corresponding author)
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

Journal Article Dittrich, J. ; Brethauer, C. ; Goncharenko, L. ; Bührmann, J. ; Zeisler-Diehl, V. ; Pariyar, S. ; Jakob, F. ; Kurkina, T. ; Schreiber, L. ; Schwaneberg, U. ; Gohlke, H. (Corresponding author)FZJ*
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 Embargoed OpenAccess Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Bleffert, F.FZJ* ; Granzin, J.FZJ* ; Caliskan, M.FZJ* ; Schott-Verdugo, S. N.FZJ* ; Siebers, M. ; Thiele, B.FZJ* ; Rahme, L. G. ; Felgner, S. ; Dörmann, P. ; Gohlke, H. (Corresponding author)FZJ* ; Batra-Safferling, R. (Corresponding author)FZJ* ; Jaeger, K.-E.FZJ* ; Kovacic, F. (Corresponding author)FZJ*
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

Journal Article Schedel, A. ; Friedrich, U. A. ; Morcos, M. N. F. ; Wagener, R. ; Mehtonen, J. ; Watrin, T. ; Saitta, C. ; Brozou, T. ; Michler, P. ; Walter, C. ; Försti, A. ; Baksi, A. ; Menzel, M. ; Horak, P. ; Paramasivam, N. ; Fazio, G. ; Autry, R. J. ; Fröhling, S. ; Suttorp, M. ; Gertzen, C. ; Gohlke, H.FZJ* ; Bhatia, S. ; Wadt, K. ; Schmiegelow, K. ; Dugas, M. ; Richter, D. ; Glimm, H. ; Heinäniemi, M. ; Jessberger, R. ; Cazzaniga, G. ; Borkhardt, A. ; Hauer, J. (Corresponding author) ; Auer, F.
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

Journal Article Bhatia, S. (Corresponding author) ; Spanier, L. ; Bickel, D. ; Dienstbier, N. ; Woloschin, V. ; Vogt, M. ; Pols, H. ; Lungerich, B. ; Reiners, J. ; Aghaallaei, N. ; Diedrich, D. ; Frieg, B.FZJ* ; Schliehe-Diecks, J. ; Bopp, B. ; Lang, F. ; Gopalswamy, M.FZJ* ; Loschwitz, J.FZJ* ; Bajohgli, B. ; Skokowa, J. ; Borkhardt, A. ; Hauer, J. ; Hansen, F. K. ; Smits, S. H. J. ; Jose, J. ; Gohlke, H. (Corresponding author)FZJ* ; Kurz, T. (Corresponding author)
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

Journal Article Kondapuram, M. ; Frieg, B.FZJ* ; Yüksel, S. ; Schwabe, T. ; Sattler, C. ; Lelle, M. ; Schweinitz, A. ; Schmauder, R. ; Benndorf, K. ; Gohlke, H. (Corresponding author)FZJ* ; Kusch, J. (Corresponding author)
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

Journal Article Kugele, A. ; Uzun, B. ; Müller, L. ; Schott-Verdugo, S.FZJ* ; Gohlke, H.FZJ* ; Groth, G. (Corresponding author) ; Drescher, M. (Corresponding author)
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

Journal Article Xu, H. C. ; Huang, J. ; Pandyra, A. A. ; Pandey, P. ; Wang, R. ; Zhang, Z. ; Zhuang, Y. ; Gertzen, C. G. W.FZJ* ; Münk, C. ; Herebian, D. ; Borkhardt, A. ; Recher, M. ; Gohlke, H.FZJ* ; Esposito, I. ; Oberbarnscheidt, M. ; Häussinger, D. ; Lang, K. S. ; Lang, P. A. (Corresponding author)
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

Journal Article Heimsch, K. ; Gertzen, C. G. W. ; Schuh, K. ; Nietzel, T. ; Rahlfs, S. ; Przyborski, J. ; Gohlke, H.FZJ* ; Schwarzländer, M. ; Becker, K. ; Fritz-Wolf, K. (Corresponding author)
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

Journal Article Weiler, A. J.FZJ* ; Spitz, O. ; Gudzuhn, M. ; Schott, S.FZJ* ; Kamel, M. ; Thiele, B.FZJ* ; Streit, W. R. ; Kedrov, A. ; Schmitt, L. ; Gohlke, H.FZJ* ; Kovacic, F. (Corresponding author)FZJ*
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 Embargoed OpenAccess Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Borggräfe, J. ; Victor, J. ; Rosenbach, H. ; Viegas, A. ; Gertzen, C. G. W. ; Wuebben, C. ; Kovacs, H. ; Gopalswamy, M. ; Riesner, D. ; Steger, G. ; Schiemann, O. ; Gohlke, H.FZJ* ; Span, I. ; Etzkorn, M. (Corresponding author)FZJ*
Time-resolved structural analysis of an RNA-cleaving DNA catalyst
Nature <London> 601, 144-149 (2022) [10.1038/s41586-021-04225-4]2022 Embargoed OpenAccess Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article El Harrar, T.FZJ* ; Davari, M. D. ; Jaeger, K.-E.FZJ* ; Schwaneberg, U. ; Gohlke, H. (Corresponding author)FZJ*
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

Journal Article Hüdig, M. ; Tronconi, M. A. (Corresponding author) ; Zubimendi, J. P. ; Sage, T. L. ; Poschmann, G. ; Bickel, D. ; Gohlke, H.FZJ* ; Maurino, V. G.
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

Journal Article Kamel, M. ; Löwe, M. ; Schott-Verdugo, S. ; Gohlke, H. (Corresponding author)FZJ* ; Kedrov, A. (Corresponding author)
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

Journal Article Cukkemane, A. A. (Corresponding author)FZJ* ; Becker, N.FZJ* ; Zielinski, M.FZJ* ; Frieg, B.FZJ* ; Lakomek, N.-A.FZJ* ; Heise, H.FZJ* ; Schröder, G. F.FZJ* ; Willbold, D. (Corresponding author)FZJ* ; Weiergräber, O. H. (Corresponding author)FZJ*
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

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 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 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 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 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 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 Flachbart, L. K. ; Gertzen, C. G. W. ; Gohlke, H.FZJ* ; Marienhagen, J. (Corresponding author)FZJ*
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

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 El Harrar, T.FZJ* ; Frieg, B.FZJ* ; Davari, M. D. ; Jaeger, K.-E.FZJ* ; Schwaneberg, U. ; Gohlke, H. (Corresponding author)FZJ*
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

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 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 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 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 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

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 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 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 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 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 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 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 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 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 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 Kondapuram, M. ; Frieg, B.FZJ* ; Yüksel, S. ; Schwabe, T. ; Sattler, C. ; Lelle, M. ; Schweinitz, A. ; Schmauder, R. ; Benndorf, K. ; Gohlke, H.FZJ* ; Kusch, J.
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

Journal Article Oberleitner, L. ; Poschmann, G. ; Macorano, L. ; Schott-Verdugo, S. ; Gohlke, H.FZJ* ; Stühler, K. ; Nowack, E. C. M. (Corresponding author)
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

Journal Article Dittrich, J. ; Kather, M. ; Holzberger, A. ; Pich, A. ; Gohlke, H. (Corresponding author)FZJ*
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 Embargoed OpenAccess Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Dimura, M. ; Peulen, T.-O. ; Sanabria, H. ; Rodnin, D. ; Hemmen, K. ; Hanke, C. A. ; Seidel, C. A. M. (Corresponding author) ; Gohlke, H. (Corresponding author)FZJ*
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

Journal Article Ayyappan Jaguva Vasudevan, A. ; Balakrishnan, K. ; Gertzen, C.FZJ* ; Borvető, F. ; Zhang, Z. ; Sangwiman, A. ; Held, U. ; Küstermann, C. ; Banerjee, S. ; Schumann, G. G. ; Häussinger, D. ; Bravo, I. G. ; Gohlke, H.FZJ* ; Münk, C. (Corresponding author)
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 Embargoed OpenAccess Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Dorst, A. ; Berg, R. ; Gertzen, C. G. W.FZJ* ; Schäfle, D. ; Zerbe, K. ; Gwerder, M. ; Schnell, S. D. ; Sander, P. ; Gohlke, H.FZJ* ; Gademann, K. (Corresponding author)
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

Journal Article Furtmann, F. ; Porta, N. ; Hoang, D. T. ; Reiners, J. ; Schumacher, J. ; Gottstein, J. ; Gohlke, H.FZJ* ; Smits, S. H. J. (Corresponding author)
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

Journal Article Twizerimana, A. P. ; Scheck, R. ; Becker, D. ; Zhang, Z. ; Wammers, M. ; Avelar, L. ; Pflieger, M. ; Häussinger, D. ; Kurz, T. ; Gohlke, H.FZJ* ; Münk, C. (Corresponding author)
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 Embargoed OpenAccess Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Frieg, B.FZJ* ; Goerg, B. ; Qvartskhava, N. ; Jeitner, T. ; Homeyer, N. ; Häussinger, D. ; Gohlke, H. (Corresponding author)FZJ*
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 Embargoed OpenAccess Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Schepers, B. ; Gohlke, H. (Corresponding author)FZJ*
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 Embargoed OpenAccess Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Frieg, B.FZJ* ; Gremer, L.FZJ* ; Heise, H.FZJ* ; Willbold, D.FZJ* ; Gohlke, H. (Corresponding author)FZJ*
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 Embargoed OpenAccess Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Liedgens, L. ; Zimmermann, J. ; Wäschenbach, L. ; Geissel, F. ; Laporte, H. ; Gohlke, H. (Corresponding author)FZJ* ; Morgan, B. (Corresponding author) ; Deponte, M. (Corresponding author)
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

Journal Article Lelle, M. ; Otte, M. ; Bonus, M. ; Gohlke, H.FZJ* ; Benndorf, K. (Corresponding author)
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

Journal Article Bonus, M. ; Sommerfeld, A. ; Qvartskhava, N. ; Görg, B. ; Ludwig, B. S. ; Kessler, H. ; Gohlke, H. (Corresponding author)FZJ* ; Häussinger, D. (Corresponding author)
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

Journal Article Sanabria, H. (Corresponding author) ; Rodnin, D. ; Hemmen, K. ; Peulen, T.-O. ; Felekyan, S. ; Fleissner, M. R. ; Dimura, M. ; Koberling, F. ; Kühnemuth, R. ; Hubbell, W. ; Gohlke, H.FZJ* ; Seidel, C. A. M. (Corresponding author)
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

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

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

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

Journal Article Mulnaes, D. ; Porta, N. ; Clemens, R. ; Apanasenko, I.FZJ* ; Reiners, J. ; Gremer, L.FZJ* ; Neudecker, P.FZJ* ; Smits, S. H. J. ; Gohlke, H. (Corresponding author)FZJ*
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 Embargoed OpenAccess Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Nutschel, C.FZJ* ; Fulton, A. ; Zimmermann, O.FZJ* ; Schwaneberg, U. ; Jaeger, K.-E.FZJ* ; Gohlke, H. (Corresponding author)FZJ*
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 Embargoed OpenAccess Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

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

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

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

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

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

Journal Article Leypold, T. ; Bonus, M. ; Spiegelhalter, F. ; Schwede, F. ; Schwabe, T. ; Gohlke, H.FZJ* ; Kusch, J. (Corresponding author)
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 Embargoed OpenAccess Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Wifling, D. ; Pfleger, C. ; Kaindl, J. ; Ibrahim, P. ; Kling, R. ; Buschauer, A. ; Gohlke, H. (Corresponding author)FZJ* ; Clark, T. (Corresponding author)
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

Journal Article Bickel, D. ; Gohlke, H. (Corresponding author)FZJ*
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 Embargoed OpenAccess Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Porta, N. ; Zaschke-Kriesche, J. ; Frieg, B.FZJ* ; Gopalswamy, M.FZJ* ; Zivkovic, A. ; Etzkorn, M.FZJ* ; Stark, H. ; Smits, S. H. J. ; Gohlke, H. (Corresponding author)FZJ*
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 Embargoed OpenAccess Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Wang, C. ; Engelke, L. ; Bickel, D. ; Hamacher, A. ; Frank, M. ; Proksch, P. ; Gohlke, H.FZJ* ; Kassack, M. U. (Corresponding author)
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

Journal Article Raudszus, R. ; Nowotny, R. ; Gertzen, C. G. W.FZJ* ; Schöler, A. ; Krizsan, A. ; Gockel, I. ; Kalwa, H. ; Gohlke, H.FZJ* ; Thieme, R. ; Hansen, F. K. (Corresponding author)
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

Journal Article Kater, L. ; Frieg, B.FZJ* ; Berninghausen, O. ; Gohlke, H. (Corresponding author)FZJ* ; Beckmann, R. (Corresponding author) ; Kedrov, A. (Corresponding author)
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

Journal Article Bovdilova, A. ; Alexandre, B. M. ; Höppner, A. ; Matias Luís, I. ; Alvarez, C. E. ; Bickel, D. ; Gohlke, H.FZJ* ; Decker, C.FZJ* ; Nagel-Steger, L.FZJ* ; Alseekh, S. ; Fernie, A. R. ; Drincovich, M. F. ; Abreu, I. A. ; Maurino, V. G. (Corresponding author)
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

Journal Article Preising, M. N. ; Görg, B. ; Friedburg, C. ; Qvartskhava, N. ; Budde, B. S. ; Bonus, M. ; Toliat, M. R. ; Pfleger, C. ; Altmüller, J. ; Herebian, D. ; Beyer, M. ; Zöllner, H. J. ; Wittsack, H.-J. ; Schaper, J. ; Klee, D. ; Zechner, U. ; Nürnberg, P. ; Schipper, J. ; Schnitzler, A. ; Gohlke, H.FZJ* ; Lorenz, B. ; Häussinger, D. (Corresponding author) ; Bolz, H. J. (Corresponding author)
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

Journal Article Koch, A. ; Bonus, M. ; Gohlke, H.FZJ* ; Klöcker, N. (Corresponding author)
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

Journal Article Schott-Verdugo, S. ; Müller, L. ; Classen, E. ; Gohlke, H. (Corresponding author)FZJ* ; Groth, G. (Corresponding author)
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

Journal Article Schott-Verdugo, S. ; Gohlke, H. (Corresponding author)FZJ*
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 Embargoed OpenAccess Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Otte, M. ; Schweinitz, A. ; Lelle, M. ; Thon, S. ; Enke, U. ; Yüksel, S. ; Schmauder, R. ; Bonus, M. ; Gohlke, H.FZJ* ; Benndorf, K. (Corresponding author)
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 Embargoed OpenAccess Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Khan, I. ; Gratz, R. ; Denezhkin, P. ; Schott-Verdugo, S. N. ; Angrand, K. ; Genders, L. ; Basgaran, R. M. ; Fink-Straube, C. ; Brumbarova, T. ; Gohlke, H.FZJ* ; Bauer, P. ; Ivanov, R. (Corresponding author)
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

Journal Article Schmidt, D. ; Boehm, M. ; McClendon, C. L. ; Torella, R. ; Gohlke, H. (Corresponding author)FZJ*
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 Embargoed OpenAccess Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Sachs, J. ; Döhl, K. ; Weber, A. ; Bonus, M. ; Ehlers, F. ; Fleischer, E. ; Klinger, A. ; Gohlke, H.FZJ* ; Pietruszka, J.FZJ* ; Schmitt, L. ; Teusch, N. (Corresponding author)
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

Journal Article Lin, M. ; Nebral, K. ; Gertzen, C.FZJ* ; Ganmore, I. ; Haas, O. A. ; Bhatia, S. ; Fischer, U. ; Kuhlen, M. ; Gohlke, H.FZJ* ; Izraeli, S. ; Trka, J. ; Hu, J. ; Borkhardt, A. ; Hauer, J. (Corresponding author) ; Auer, F. (Corresponding author)
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

Journal Article Bleffert, F.FZJ* ; Granzin, J.FZJ* ; Gohlke, H.FZJ* ; Batra-Safferling, R. (Corresponding author)FZJ* ; Jaeger, K.-E. (Corresponding author)FZJ* ; Kovacic, F. (Corresponding author)FZJ*
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

Journal Article Klinker, S. ; Stindt, S. ; Gremer, L.FZJ* ; Bode, J. G. ; Gertzen, C. G. W. ; Gohlke, H.FZJ* ; Weiergräber, O. H.FZJ* ; Hoffmann, S.FZJ* ; Willbold, D. (Corresponding author)FZJ*
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

Journal Article Moussa, M. ; Ebrahim, W. ; Bonus, M. ; Gohlke, H.FZJ* ; Mándi, A. ; Kurtán, T. ; Hartmann, R.FZJ* ; Kalscheuer, R. ; Lin, W. ; Liu, Z. (Corresponding author) ; Proksch, P. (Corresponding author)
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

Journal Article Dreyer, I. (Corresponding author) ; Spitz, O. ; Kanonenberg, K. ; Montag, K. ; Handrich, M. ; Ahmad, S. ; Schott-Verdugo, S. ; Navarro-Retamal, C. ; Rubio-Meléndez, M. E. ; Gomez-Porras, J. L. ; Riedelsberger, J. ; Molina-Montenegro, M. A. ; Succurro, A. ; Zuccaro, A. ; Gould, S. B. ; Bauer, P. ; Schmitt, L. ; Gohlke, H.FZJ*
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

Journal Article Dittrich, J. ; Schmidt, D. ; Pfleger, C. ; Gohlke, H. (Corresponding author)FZJ*
Converging a Knowledge-Based Scoring Function: DrugScore2018
Journal of chemical information and modeling 59(1), 509–521 (2019) [10.1021/acs.jcim.8b00582]2019 Embargoed OpenAccess Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Tanabe, K. ; Bonus, M. ; Tomiyama, S. ; Miyoshi, K. ; Nagi, M. ; Niimi, K. ; Chindamporn, A. ; Gohlke, H.FZJ* ; Schmitt, L. ; Cannon, R. D. ; Niimi, M. (Corresponding author) ; Lamping, E. (Corresponding author)
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 Embargoed OpenAccess Files Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

Journal Article Reßing, N. ; Marquardt, V. ; Gertzen, C.FZJ* ; Schöler, A. ; Schramm, A. ; Kurz, T. ; Gohlke, H.FZJ* ; Aigner, A. ; Remke, M. ; Hansen, F. K. (Corresponding author)
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

Journal Article Mulnaes, D. ; Gohlke, H. (Corresponding author)FZJ*
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

Journal Article Otte, M. ; Schweinitz, A. ; Bonus, M. ; Enke, U. ; Schumann, C. ; Gohlke, H.FZJ* ; Benndorf, K. (Corresponding author)
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

Journal Article Donner, L. ; Gremer, L.FZJ* ; Ziehm, T.FZJ* ; Gertzen, C. G. W. ; Gohlke, H.FZJ* ; Willbold, D.FZJ* ; Elvers, M. (Corresponding author)
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

Journal Article Sueck, F. ; Poór, M. ; Faisal, Z. ; Gertzen, C.FZJ* ; Cramer, B. ; Lemli, B. ; Kunsági-Máté, S. ; Gohlke, H.FZJ* ; Humpf, H.-U. (Corresponding author)
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

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

Journal Article Pagani, G. ; Gohlke, H. (Corresponding author)FZJ*
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

Journal Article Milić, D. ; Dick, M. ; Mulnaes, D. ; Pfleger, C. ; Kinnen, A. ; Gohlke, H. (Corresponding author)FZJ* ; Groth, G. (Corresponding author)
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

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

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

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

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

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

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

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

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

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

Letzte Änderung: 08.06.2022

Institut für Bio- und Geowissenschaften (IBG)

Bioinformatik (IBG-4)

Zur Übersicht Aktuelles

Zur Übersicht Forschung

Zur Übersicht Leistungen

Zur Übersicht Karriere

Zur Übersicht Über uns

Zur Übersicht Publikationen

Publikationen der NIC-Forschungsgruppe Computational Biophysical Chemistry