http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article - Online First Contreras, F. ; Nutschel, C. ; Beust, L. ; Davari, M. D. ; Gohlke, H. (Corresponding author) ; 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 NA, S2001037020305596 (2020) [10.1016/j.csbj.2020.12.034]2020   Files BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article - Online First Barbarino, F. ; Wäschenbach, L. ; Cavalho-Lemos, V. ; Dillenberger, M. ; Becker, K. ; Gohlke, H. (Corresponding author) ; Cortese-Krott, M. M. (Corresponding author)
Targeting spectrin redox switches to regulate the mechanoproperties of red blood cells
Biological chemistry NA, NA (2020) [10.1515/hsz-2020-0293]2020   Files BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Oberleitner, L. ; Poschmann, G. ; Macorano, L. ; Schott-Verdugo, S. ; Gohlke, H. ; 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

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Dittrich, J. ; Kather, M. ; Holzberger, A. ; Pich, A. ; Gohlke, H. (Corresponding author)
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

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png 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)
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

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Ayyappan Jaguva Vasudevan, A. ; Balakrishnan, K. ; Gertzen, C. ; Borvető, F. ; Zhang, Z. ; Sangwiman, A. ; Held, U. ; Küstermann, C. ; Banerjee, S. ; Schumann, G. G. ; Häussinger, D. ; Bravo, I. G. ; Gohlke, H. ; 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   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Dorst, A. ; Berg, R. ; Gertzen, C. G. W. ; Schäfle, D. ; Zerbe, K. ; Gwerder, M. ; Schnell, S. D. ; Sander, P. ; Gohlke, H. ; 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

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Furtmann, F. ; Porta, N. ; Hoang, D. T. ; Reiners, J. ; Schumacher, J. ; Gottstein, J. ; Gohlke, H. ; 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

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Twizerimana, A. P. ; Scheck, R. ; Becker, D. ; Zhang, Z. ; Wammers, M. ; Avelar, L. ; Pflieger, M. ; Häussinger, D. ; Kurz, T. ; Gohlke, H. ; 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   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. ; Goerg, B. ; Qvartskhava, N. ; Jeitner, T. ; Homeyer, N. ; Häussinger, D. ; Gohlke, H. (Corresponding author)
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

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Schepers, B. ; Gohlke, H. (Corresponding author)
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

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Frieg, B. ; Gremer, L. ; Heise, H. ; Willbold, D. ; Gohlke, H. (Corresponding author)
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

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Liedgens, L. ; Zimmermann, J. ; Wäschenbach, L. ; Geissel, F. ; Laporte, H. ; Gohlke, H. (Corresponding author) ; 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

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Lelle, M. ; Otte, M. ; Bonus, M. ; Gohlke, H. ; 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

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Bonus, M. ; Sommerfeld, A. ; Qvartskhava, N. ; Görg, B. ; Ludwig, B. S. ; Kessler, H. ; Gohlke, H. (Corresponding author) ; 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

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png 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. ; 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

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Contribution to a conference proceedings/Contribution to a book Frieg, B. ; Gohlke, H. (Corresponding author)
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. ; Gohlke, H. (Corresponding author) ; Etzkorn, M. (Corresponding author) ; Kovacic, F. ; Jaeger, K.-E. (Corresponding author)
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 Mulnaes, D. ; Porta, N. ; Clemens, R. ; Apanasenko, I. ; Reiners, J. ; Gremer, L. ; Neudecker, P. ; Smits, S. H. J. ; Gohlke, H. (Corresponding author)
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

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Nutschel, C. ; Fulton, A. ; Zimmermann, O. ; Schwaneberg, U. ; Jaeger, K.-E. ; Gohlke, H. (Corresponding author)
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. ; Keitel, V. ; Gohlke, H. (Corresponding author)
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. ; Jaeger, K.-E. ; Gohlke, H. (Corresponding author)
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) ; Gohlke, H. (Corresponding author)
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. ; Schäker-Hübner, L. ; Kurz, T. ; Gohlke, H. ; 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. ; 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

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Leypold, T. ; Bonus, M. ; Spiegelhalter, F. ; Schwede, F. ; Schwabe, T. ; Gohlke, H. ; 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   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Wifling, D. ; Pfleger, C. ; Kaindl, J. ; Ibrahim, P. ; Kling, R. ; Buschauer, A. ; Gohlke, H. (Corresponding author) ; 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

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Bickel, D. ; Gohlke, H. (Corresponding author)
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

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Porta, N. ; Zaschke-Kriesche, J. ; Frieg, B. ; Gopalswamy, M. ; Zivkovic, A. ; Etzkorn, M. ; Stark, H. ; Smits, S. H. J. ; Gohlke, H. (Corresponding author)
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

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Wang, C. ; Engelke, L. ; Bickel, D. ; Hamacher, A. ; Frank, M. ; Proksch, P. ; Gohlke, H. ; 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

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Raudszus, R. ; Nowotny, R. ; Gertzen, C. G. W. ; Schöler, A. ; Krizsan, A. ; Gockel, I. ; Kalwa, H. ; Gohlke, H. ; 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

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Kater, L. ; Frieg, B. ; Berninghausen, O. ; Gohlke, H. (Corresponding author) ; 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

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Bovdilova, A. ; Alexandre, B. M. ; Höppner, A. ; Matias Luís, I. ; Alvarez, C. E. ; Bickel, D. ; Gohlke, H. ; Decker, C. ; Nagel-Steger, L. ; 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

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png 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. ; 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

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Koch, A. ; Bonus, M. ; Gohlke, H. ; 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

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Schott-Verdugo, S. ; Müller, L. ; Classen, E. ; Gohlke, H. (Corresponding author) ; 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

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Schott-Verdugo, S. ; Gohlke, H. (Corresponding author)
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

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Otte, M. ; Schweinitz, A. ; Lelle, M. ; Thon, S. ; Enke, U. ; Yüksel, S. ; Schmauder, R. ; Bonus, M. ; Gohlke, H. ; 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   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png 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. ; 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

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Schmidt, D. ; Boehm, M. ; McClendon, C. L. ; Torella, R. ; Gohlke, H. (Corresponding author)
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

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Sachs, J. ; Döhl, K. ; Weber, A. ; Bonus, M. ; Ehlers, F. ; Fleischer, E. ; Klinger, A. ; Gohlke, H. ; Pietruszka, J. ; 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

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Lin, M. ; Nebral, K. ; Gertzen, C. ; Ganmore, I. ; Haas, O. A. ; Bhatia, S. ; Fischer, U. ; Kuhlen, M. ; Gohlke, H. ; 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

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Bleffert, F. ; Granzin, J. ; Gohlke, H. ; Batra-Safferling, R. (Corresponding author) ; Jaeger, K.-E. (Corresponding author) ; Kovacic, F. (Corresponding author)
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

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Klinker, S. ; Stindt, S. ; Gremer, L. ; Bode, J. G. ; Gertzen, C. G. W. ; Gohlke, H. ; Weiergräber, O. H. ; Hoffmann, S. ; Willbold, D. (Corresponding author)
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

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Moussa, M. ; Ebrahim, W. ; Bonus, M. ; Gohlke, H. ; Mándi, A. ; Kurtán, T. ; Hartmann, R. ; 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

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png 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.
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 BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Dittrich, J. ; Schmidt, D. ; Pfleger, C. ; Gohlke, H. (Corresponding author)
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

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Tanabe, K. ; Bonus, M. ; Tomiyama, S. ; Miyoshi, K. ; Nagi, M. ; Niimi, K. ; Chindamporn, A. ; Gohlke, H. ; 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   Files  Fulltext by OpenAccess repository BibTeX | EndNote: XML, Text | RIS

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Reßing, N. ; Marquardt, V. ; Gertzen, C. ; Schöler, A. ; Schramm, A. ; Kurz, T. ; Gohlke, H. ; 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

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Mulnaes, D. ; Gohlke, H. (Corresponding author)
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

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Otte, M. ; Schweinitz, A. ; Bonus, M. ; Enke, U. ; Schumann, C. ; Gohlke, H. ; 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

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Donner, L. ; Gremer, L. ; Ziehm, T. ; Gertzen, C. G. W. ; Gohlke, H. ; Willbold, D. ; 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

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Sueck, F. ; Poór, M. ; Faisal, Z. ; Gertzen, C. ; Cramer, B. ; Lemli, B. ; Kunsági-Máté, S. ; Gohlke, H. ; 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

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Bhatia, S. ; Diedrich, D. ; Frieg, B. ; 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. ; Jose, J. ; Kurz, T. ; Gohlke, H. ; 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

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Pagani, G. ; Gohlke, H. (Corresponding author)
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

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Journal Article Milić, D. ; Dick, M. ; Mulnaes, D. ; Pfleger, C. ; Kinnen, A. ; Gohlke, H. (Corresponding author) ; 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

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)
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)
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. ; 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. ; Knapp, A. ; Jaeger, K.-E. (Corresponding author)
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)
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)
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)
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)
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.
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