Computational Chemistry / Drug Design (Ronald Kühne)



Matthias Barone, Matthias Müller, Slim Chiha, Jiang Ren, Dominik Albat, Arne Soicke, Stephan Dohmen, Marco Klein, Judith Bruns, Maarten van Dinther, Robert Opitz, Peter Lindemann, Monika Beerbaum, Kathrin Motzny, Yvette Roske, Peter Schmieder, Rudolf Volkmer, Marc Nazaré, Udo Heinemann, Hartmut Oschkinat, Peter ten Dijke, Hans-Günther Schmalz, Ronald Kühne;
Designed nanomolar small-molecule inhibitors of Ena/VASP EVH1 interaction impair invasion and extravasation of breast cancer cells.
PNAS; (2020);202007213: 1–7; (doi)

Dohmen, S.; Reiher, M.; Albat, D.; Akyol, S.; Barone, M.; Neudörfl, J. M.; Kühne, R. & Schmalz, H.-G.;
Pd-Catalyzed Asymmetric N-Allylation of Amino Acid Esters with Exceptional Levels of Catalyst Control: Stereo-Divergent Synthesis of ProM-15 and Related Bicyclic Dipeptide Mimetics.
Chem Eur J; (2020);26: 3049–3053; (doi)


Chiha, S.; Soicke, A.; Barone, M.; Mueller, M.; Bruns, J.; Opitz, R.; Neudörfl, J.; Kühne, R. & Schmalz, H.-G.;
Design and Synthesis of Building Blocks for PPII-Helix Secondary-Structure Mimetics: A Stereoselective Entry to 4-Substituted 5-Vinylprolines.
Eur J Org Chem; (2018);4: 455–460; (doi)


Khatri, Y.; Ringle, M.; Lisurek, M.; von Kries, J.P.; Zapp, J.; Bernhardt, R.;
Substrate Hunting for the Myxobacterial CYP260A1 Revealed New 1α-Hydroxylated Products from C-19 Steroids.
Chembiochem.; (2016);17(1): 90–101; (doi)


Jude T. Chenge; Duyet V. Le; Shalini Swami; Kirsty J. McLean; Madeline E. Kavanagh; Anthony G. Coyne; Stephen E. J. Rigby; Myles R. Cheesman; Hazel M. Girvan; Colin W. Levy; Bernd Rupp ; Jens P. von Kries; Chris Abell; David Leys; Andrew W. Munro;
Structural Characterization and Ligand/Inhibitor Identification Provide Functional Insights into the Mycobacterium tuberculosis Cytochrome P450 CYP126A1.
J Biol Chem.; (2016); pii: jbc.M116.748822; (doi)


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R. Opitz, M. Müller, C. Reuter, M. Barone, A. Soicke, Y. Roske, K. Piotukh, P. Huy, M. Beerbaum, B. Wiesner, M. Beyermann, P. Schmieder, C. Freund, R. Volkmer, H. Oschkinat, H.-G. Schmalz, R. Kuhne
A modular toolkit to inhibit proline-rich motif-mediated protein-protein interactions
Proc. Natl. Acad. Sci. USA.; (2015); 112: 5011–5016 (doi)


C. Reuter, R. Opitz, A. Soicke, S. Dohmen, M. Barone, S. Chiha, M. T. Klein, J.-M. Neudörfl, R. Kühne, H.-G. Schmalz
Design and Stereoselective Synthesis of ProM-2: A Spirocyclic Diproline Mimetic with Polyproline Type II (PPII) Helix Conformation
Chem. Eur. J.; (2015); 21; 8464–8470 (doi)


Bernd Rupp, Raed Al-Yamori, Michael Lisurek, Ronald Kühne
DACS: Chronological database development of the commercially available chemical space
Journal of Cheminformatics; (2016); 8(Suppl 1):P30 (doi)



Dragos Horvath; Michael Lisurek; Bernd Rupp; Ronald Kühne; Edgar Specker; Jens von Kries; Didier Rognan; C. David Andersson; Fredrik Almqvist; Mikael Elofsson; Per-Anders Enqvist; Anna-Lena Gustavsson; Nikita Remez; Jordi Mestres; Gilles Marcou; Alexander Varnek; Marcel Hibert; Jordi Quintana; Ronald Frank
Design of a General-Purpose European Compound Screening Library for EU-OPENSCREEN
ChemMedChem; (2014); 9(10): 2309–2326; (doi)


Johannes J. Preidl; Vinayaga S. Gnanapragassam; Michael Lisurek; Jörn Saupe;
Rüdiger Horstkorte; and Jörg Rademann
Fluorescent Mimetics of CMP-Neu5Ac Are Highly Potent, Cell-Permeable Polarization Probes of Eukaryotic and Bacterial Sialyltransferases and Inhibit Cellular Sialylation
Angew Chem Int Ed Engl.; (2014); 53(22):5700&ndash:5705; (doi)


Bernd Rupp; Raed Al-Yamori; Martyna Pawletta; Michael Lisurek; Ronald Kühne
DACS: from compound collections to rationally designed HTS library
Journal of Cheminformatics; (2014); 6(Suppl 1): P24 (doi)


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V. Hack; C. Reuter; R. Opitz; P. Schmieder; M. Beyermann; J.-M. Neudörfl; R. Kühne; H.-G. Schmalz
Efficient a-Helix Induction in a Linear Peptide Chain by N-Capping with a Bridged-tricyclic Diproline Analogue
Angew Chem Int Ed Engl.; (2013);52(36):9539–43; (doi)


Fernández-Bachiller MI; Horatscheck A; Lisurek M; Rademann J.
Alzheimer's disease: identification and development of ß-secretase (BACE-1) binding fragments and inhibitors by dynamic ligation screening (DLS).
ChemMedChem.; (2013);8(7):1041–56; (doi)


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Sebastian Bandholtz; Jörg Wichard; Ronald Kühne; Carsten Grötzinger
Molecular Evolution of a Peptide GPCR Ligand Driven by Artificial Neural Networks
PLoS ONE; (2012); 7(5): e36948; (doi)


Tomas Jacso; Erwin Schneider; Bernd Rupp; Bernd Reif.
Substrate-transport activation is mediated through the second periplasmic loop P2 of MalF in the maltose transporter MalFGK 2 -E of Escherichia coli.
The Journal of Biological Chemistry; (2012); 287: 17040-17049; (doi)


Christian Hoppmann; Ronald Kühne; Michael Beyermann
Intramolecular bridges formed by photoswitchable click amino acid
Beilstein Journal of Organic Chemistry; (2012); 8: 884–889; (doi)


Horatscheck, A.; Wagner, S.; Ortwein, J.; Kim, B.G.; Lisurek, M.; Beligny, S.; Schütz, A.; Rademann J.
Benzoylphosphonate-based photoactive phosphopeptide mimetics for modulation of protein tyrosine phosphatases and highly specific labeling of SH2 domains.
Angew Chem Int Ed Engl.; (2012);51(37):9441-7; (doi)


Wierer, M.; Schrey, A.K.; Kühne, R.; Ulbrich S.E.; Meyer H.H.D.
A Single Glycine-Alanine Exchange Directs Ligand Specificity of the Elephant Progestin Receptor.
PLoS ONE; (2012); 7(11): e50350. (doi)


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Rupp, Bernd; Günther, Sebastian; Makhmoor, Talat; Schlundt, Andreas; Dickhaut, Katharina; Gupta, Shashank; Choudhary, Iqbal; Wiesmüller, Karl-Heinz; Jung, Günther; Freund, Christian; Falk, Kirsten; Rötzschke, Olaf; Kühne, Ronald
Characterization of Structural Features Controlling the Receptiveness of Empty Class II MHC Molecules.
PLoS ONE; (2011); 6(4): e18662. (doi)


Jörg D. Wichard; Antonius ter Laak; Gerd Krause; Nikolaus Heinrich; Ronald Kühne; Gunnar Kleinau
Chemogenomic Analysis of G-Protein Coupled Receptors and Their Ligands Deciphers Locks and Keys Governing Diverse Aspects of Signalling.
PLoS ONE; (2011); 6(2): e16811. (doi)


Bleif, S.; Hannemann, F.; Lisurek, M.; von Kries, J.P.; Zapp, J.; Dietzen, M.; Antes, I.; Bernhardt, R.
Identification of CYP106A2 as a Regioselective Allylic Bacterial Diterpene Hydroxylase.
Chembiochem.; (2011); 6(4): 576–582; (doi)


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Cirauqui, Nuria; Schrey, Anna K.; Galiano, Silvia; Ceras, Javier; Pérez-Silanes, Silvia; Aldana, Ignacio; Monge, Antonio; Kühne, Ronald.
Building a MCHR1 homology model provides insight into the receptor-antagonist contacts that are important for the development of new anti-obesity agents
Bioorganic & Medicinal Chemistry; (2010);18(21): 7365-7379; (doi)


Zaminer, Jan; Brockmann, Christoph; Huy, Peter; Opitz, Robert; Reuter, Cédric; Beyermann, Michael; Freund, Christian; Müller, Matthias; Oschkinat, Hartmut; Kühne, Ronald; Schmalz, Hans-Günther.
Addressing Protein-Protein Interactions by Small Molecules: A Designed Pro-Pro Dipeptide Mimic with a PPII Helix Conformation as a Module for the Synthesis of PRD-binding Ligands
Angewandte Chemie International Edition; (2010); 49(39): 7111–7115; (doi)


Jehle, S; Rajagopal, P; Bardiaux, B; Markovic, S; Kühne, R; Stout, JR; Higman, VA; Klevit, RE; van Rossum, BJ; Oschkinat, H.
Solid-state NMR and SAXS studies provide a structural basis for the activation of alphaB-crystallin oligomers.
Nat Struct Mol Biol.; (2010); 17(9):1037-42; (doi)


Rupp, B; Appel, KE; Gundert-Remy, U.
Chronic oral LOAEL prediction by using a commercially available computational QSAR tool.
Arch Toxicol; (2010);84(9): 681-688; (doi)


Stübs, G.; Rupp, B.; Schumann, R. R.; Schröder, N. W. J.; Rademann, J.
Chemoenzymatic synthesis of a glycolipid library and elucidation of the antigenic epitope for construction of a vaccine against Lyme disease.
Chemistry; (2010); 16 (11): 3536-44; (doi)


Lisurek, M; Rupp, B.; Wichard, J.; Neuenschwander, M.; von Kries, J.P.; Frank, R; Rademann, J.; Kühne, R.
Design of chemical libraries with potentially bioactive molecules applying a maximum common substructure concept
Mol Divers.; (2010); 14 (2): 401-408; (doi)


Fischer, JJ; Graebner Baessler, OY; Dalhoff, C; Michaelis, S; Schrey, AK; Ungewiss, J; Andrich, K; Jeske, D; Kroll, F; Glinski, M; Sefkow, M; Dreger, M; Koester, H.
Comprehensive identification of staurosporine-binding kinases in the hepatocyte cell line HepG2 using Capture Compound Mass Spectrometry (CCMS).
J Proteome Res.; (2010); 9(2): 806-17; (doi)


Luo, Y; Fischer, JJ; Baessler, OY; Schrey, AK; Ungewiss, J; Glinski, M; Sefkow, M; Dreger, M; Koester; H.
GDP-capture compound--a novel tool for the profiling of GTPases in pro- and eukaryotes by capture compound mass spectrometry (CCMS).
J Proteomics; (2010);73(4):815-9;  (doi)


Fischer, JJ; Michaelis, S; Schrey, AK; Graebner, OG; Glinski, M; Dreger, M; Kroll, F; Koester, H.
Capture compound mass spectrometry sheds light on the molecular mechanisms of liver toxicity of two Parkinson drugs.
Toxicol Sci.; (2010); 113(1): 243-53; (doi)


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Ahsanullah; Schmieder, P; Kühne, R; Rademann, J.
Metal-free, regioselective triazole ligations that deliver locked cis peptide mimetics.
Angew Chem Int Ed Engl. (2009); 48(27):5042-5; (doi)(doi)


Merkwirth, C.; Wichard, J. and Ogorzalek, M.
Ensemble Modeling for Bio-medical Applications
In: Modelling Dynamics in Processes and Systems
Mitkowski, W. & Kacprzyk, J. (ed.)  
Modelling Dynamics in Processes and Systems, Springer Berlin / Heidelberg, (2009); 119-13;  (doi)


Wichard, J.; Bandholtz, S.; Grötzinger, C. and Kühne, R.
Topology Preserving Neural Networks for Peptide Design in Drug Discovery
In: Computational Intelligence Methods for Bioinformatics and Biostatistic
Masulli, F.; Tagliaferri, R. & Verkhivker, G. M. (ed.)
Computational Intelligence Methods for Bioinformatics and Biostatistics, Springer Berlin / Heidelberg. (2009); 232-241;  (doi)


Goñi, G.; Zöllner A.; Lisurek, M.; Velázquez-Campoy, A.; Pinto, S.; Gómez-Moreno, C.; Hannemann, F.; Bernhardt R.; Medina, M.;
Cyanobacterial electron carrier proteins as electron donors to CYP106A2 from Bacillus megaterium ATCC 13368
Biochim Biophys Acta. (2009);1794(11): 1635-1642; (doi)


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Gupta, S.; Höpner, S.; Rupp, B.; Günther, S.; Dickhaut, K.; Agarwal, N.; Cardoso, M. C.; Kühne, R.; Wiesmüller, K.; Jung, G.; Falk, K. & Rötzschke, O.
Anchor side chains of short peptide fragments trigger ligand-exchange of class II MHC molecules.
PLoS ONE, (2008); 3, e1814 (doi)


Ueffing, N.; Keil, E.; Freund, C.; Kuhne, R.; Schulze-Osthoff, K. & Schmitz, I.
Mutational analyses of c-FLIPR, the only murine short FLIP isoform, reveal requirements for DISC recruitment Cell Death Differ,
Nature Publishing Group,(2008) (doi)


Schmidt MF.; Isidro-Llobet A.; Lisurek M.; El-Dahshan A.; Tan J.; Hilgenfeld R.; Rademann J.
Sensitized detection of inhibitory fragments and iterative development of non-peptidic protease inhibitors by dynamic ligation screening.
Angew Chem Int Ed. (2008); 47(17): 3275 – 3278 (doi)


Freund C.; Schmalz HG.; Sticht J.; Kühne R.
Proline-rich sequence recognition domains (PRD): ligands, function and inhibition.
Handb Exp Pharmacol. (2008); 186:407-29 (Review) (doi)


Lisurek M.; Simgen B.;  Antes I.; Bernhardt R.
Theoretical and experimental evaluation of a CYP106A2 low homology model and production of mutants with changed activity and selectivity of hydroxylation.
Chembiochem.  (2008); 9(9):1439-49. (doi)


Wichard JD; Cammann H; Stephan C; Tolxdorff T.
Classification models for early detection of prostate cancer.
J Biomed Biotechnol. (2008); 2008:218097. (doi)


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Appelt, C., Schrey, A. K., Söderhäll, J. A., Schmieder, P.
Design of antimicrobial compounds based on peptide structures.
Bioorg Med Chem Lett, (2007); 17: 2334-2337 (doi)


Chevelkov, V., Faelber, K., Schrey, A., Rehbein, K., Diehl, A., Reif, B.
Differential line broadening in MAS solid-state NMR due to dynamic interference.
J Am Chem Soc, (2007); 129: 10195-10200 (doi)


Hahn, J., Kühne, R., Schmieder, P.
Solution-State (15)N NMR Spectroscopic Study of alpha-C-Phycocyanin: Implications for the Structure of the Chromophore-Binding Pocket of the Cyanobacterial Phytochrome Cph1.
Chembiochem. (2007) (doi)


Podust, L. M., von Kries, J. P., Eddine, A. N., Kim, Y., Yermalitskaya, L. V., Kuehne, R., Ouellet, H., Warrier, T., Alteköster, M., Lee, J., Rademann, J., Oschkinat, H., Kaufmann, S. H. E., Waterman, M. R.
Small-Molecule Scaffolds for CYP51 Inhibitors Identified by High-Throughput Screening and Defined by X-Ray Crystallography.
Antimicrob Agents Chemother (2007); 51: 3915-3923 (doi)


Scholz I., Jehle S., Schmieder P., Hiller M., Eisenmenger F., Oschkinat H., van Rossum B.-J.
J-deconvolution using maximum entropy reconstruction applied to 13C-13C solid-state cross-polarization magic-angle-spinning NMR of proteins.
J. Am. Chem. Soc. (2007); 129: 6682-6683 (doi)


J.D. Wichard, M. Ogorzalek
Time Series Prediction with Ensemble Models applied to the CATS Benchmark
Neurocomputing, (2007); 70, Nos. 13-15: 2371-2378 (doi)


J.D. Wichard, H. Cammann, C. Stephan and T. Tolxdorff
Classification Models for Early Detection of Prostate Cancer
To appear in: Biomedicine and Biotechnology, Special Issue of the FBIT 2007. (doi)


Zimmermann, J., Kühne, R., Sylvester, M., Freund, C.
Redox-regulated conformational changes in an SH3 domain.
Biochemistry (2007); 46: 6971-6977 (doi)


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Eisenmenger F., Hansmann U.H.E., Hayryan Sh., Hu C.-K.
An enhanced version of SMMP – open-source software package for simulation of proteins.
Comput. Phys. Comm.; (2006); 174: 422-429 (doi)


Höpner, S., Dickhaut, K., Hofstätter, M., Krämer, H., Rückerl, D., Söderhäll, J. A., Gupta, S., Marin-Esteban, V., Kühne, R., Freund, C., Jung, G., Falk, K., Rötzschke, O.
Small organic compounds enhance antigen loading of class II major histocompatibility complex proteins by targeting the polymorphic P1 pocket.
J Biol Chem; (2006); 281: 38535-38542 (doi)


Mueller-Dieckmann, C., Kernstock, S., Lisurek, M., von Kries, J. P., Haag, F., Weiss, M. S., Koch-Nolte, F.
The structure of human ADP-ribosylhydrolase 3 (ARH3) provides insights into the reversibility of protein ADP-ribosylation.
Proc Natl Acad Sci U S A, (2006); 103: 15026-15031 (doi)


Rothfuss A., Steger-Hartmann T., Heinrich N., and Wichard J.
Computational Prediction of the Chromosome-Damaging Potential of Chemicals
Chemical Research in Toxicology; 2006; 19(10): 1313 -1319, (doi)


Virus, C., Lisurek, M., Simgen, B., Hannemann, F., Bernhardt, R.
Function and engineering of the 15beta-hydroxylase CYP106A2.
Biochem. Soc. Trans.; (2006); 34: 1215-1218 (doi)


Wichard J.D.
Model Selection in an Ensemble Framework
Proceedings of the IEEE World Congress on Computational Intelligence WCCI
2006, pp. 2187- 2192, Vancouver, Canada. (doi)


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Appelt C., Eisenmenger F., Kühne R., Schmieder P., Söderhäll J.A.
Interaction of the Antimicrobial Peptide Cyclo(RRWWRF) with Membranes by Molecular Dynamics Simulations.
Biophys. J.; (2005); 89: 2296-2306 (doi)


Appelt C., Eisenmenger F., Kühne R., Schmieder P., Söderhäll J.A.
Antimicrobial peptide induces lethal membrane order and strain: a combined molecular dynamics and NMR investigation.
QSAR and molecular modelling in rational design of bioactive molecules, E. Aki and I. Yalcin (Eds.) Computer aided drug design & development society in Turkey; 2005: 302-303 (doi)


Appelt, C., Wessolowski, A., Söderhäll, J. A., Dathe, M., Schmieder, P.
Structure of the antimicrobial, cationic hexapeptide cyclo(RRWWRF) and its analogues in solution and bound to detergent micelles.
Chembiochem; (2005); 6: 1654-1662 (doi)


Ball, L. J., Kühne, R., Schneider-Mergener, J., Oschkinat, H.
Recognition of Proline-Rich Motifs by Protein-Protein-Interaction Domains.
Angew Chem Int Ed Engl; (2005); 44: 2852-2869 (doi)


Söderhäll, J. A., Polymeropoulos, E. E., Paulini, K., Günther, E., Kühne, R.
Antagonist and agonist binding models of the human gonadotropin-releasing hormone receptor.
Biochem Biophys Res Commun; (2005); 333: 568-582 (doi)


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Gaiser OJ, Ball LJ, Schmieder P, Leitner D, Strauss H, Wahl M, Kuhne R, Oschkinat H, Heinemann U
Solution structure, backbone dynamics, and association behavior of the C- terminal BRCT domain from the breast cancer-associated BRCA1
Biochemistry; (2004); 43 (51): 15983-95 (doi)


Baumgart S, Lindner Y, Kuhne R, Oberemm A, Wenschuh H, Krause E
The contributions of specific amino acid side chains to signal intensities of peptides in matrix-assisted laser desorption/ionization mass spectrometry
Rapid Commun Mass Spectrom; (2004); 18 (8): 863-868 (doi)


Ball LJ, Kuhne R,Schneider-Mergener J, Oschkinat H
Recognition of proline-rich motifs (PRMs) by protein-protein interaction domains
Angew Chem Int Ed Engl; (2005); 44: 2852-2869 (doi)


Brockmann C, Diehl A, Rehbein K, Strauss H, Schmieder P, Korn B, Kuhne R, Oschkinat H
The oxidized subunit b8 from human complex I adopts a thioredoxin fold
Structure (Camb); (2004); 12(9):1645-54 (doi)


Brockmann C, Leitner D, Labudde D, Diehl A, Sievert V, Bussow K, Kuhne R, Oschkinat H.
The solution structure of the SODD BAG domain reveals additional electrostatic interactions in the HSP70 complexes of SODD subfamily BAG domains
FEBS Lett.; (2004); 558(1-3):101-6 (doi)


Pope BJ, Zierler-Gould KM, Kuhne R, Weeds AG, Ball LJ.
Solution structure of human cofilin: actin binding, pH sensitivity, and relationship to actin-depolymerizing factor.
J Biol Chem.; 2004; 279(6):4840-8 (doi)


Waldmann H, Karaguni IM, Carpintero M, Gourzoulidou E, Herrmann C, Brockmann C, Oschkinat H, Muller O.
Sulindac-derived Ras pathway inhibitors target the Ras-Raf interaction and downstream effectors in the Ras pathway
Angew Chem Int Ed Engl.; (2004); 43(4):454-8 (doi)


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Freund C, Kühne R, Park S, Thiemke K, Reinherz EL, Wagner G.,
Structural investigations of a GYF domain covalently linked to a proline-rich peptide.
J Biomol NMR.; (2003); 27(2):143-9. (doi)


Pires JR, Hong X, Brockmann C, Volkmer-Engert R, Schneider-Mergener J, Oschkinat H, Erdmann R.
The ScPex13p SH3 domain exposes two distinct binding sites for Pex5p and Pex14p
J Mol Biol. 2003 Mar 7; 326(5):1427-35 (doi)


Zimmermann J, Kühne R, Volkmer-Engert R, Jarchau T, Walter U, Oschkinat H, Ball LJ.,
Design of N-substituted peptomer ligands for EVH1 domains.
J Biol Chem.; (2003) (doi)


Karges B, Karges W, Mine M, Ludwig L, Kühne R, Milgrom E, de Roux N.,
Mutation Ala(171)Thr stabilizes the gonadotropin-releasing hormone receptor in its inactive conformation, causing familial hypogonadotropic hypogonadism.
J Clin Endocrinol Metab.; (2003); 88(4):1873-9 (doi)


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C. Freund; R. Kühne; H. Yang; S. Park; E.L. Reinherz; G. Wagner;
Dynamic interaction of CD2 with the GYF and the SH3 domain of compartimentalized effector molecules
EMBO J.; (2002); 21: 5985-5995 (doi)


H. Patzelt; B. Simon; A. terLaak; B. Kessler; R. Kühne; P. Schmieder; D. Oesterhelt*; H. Oschkinat*;
The structure of the active center in dark-adapted Bacteriorhodopsin by solution-state NMR spectroscopy
Proc. Natl. Acad. Sci. USA; (2002); 99: 9765-9770 (doi)


M. Blomenrohr; T. ter Laak; R. Kühne; M. Beyermann; E. Hund; J. Bogerd; R. Leurs
Chimeric gonadotropin-releasing hormone (GnRH) peptides with improved affinity for the catfish (Clarias gariepinus) GnRH receptor
Biochem. J.; (2002); 361:515-523 (doi)


S. Hövelmann; S.H. Hoffmann;R. Kühne;T. ter Laak; H. Reiländer; T. Beckers; Impact of aromatic residues within transmembrane helix 6 of the human gonadotropin-releasing hormone receptor upon agonist and antagonist binding
Biochemistry;(2002); 41: 1129-1136 (doi)


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M.J.S. Kelly*; L.J. Ball; C. Krieger; Y. Yu; M. Fischer; S. Schiffmann, P. Schmieder; R. Kühne; W. Bermel; A. Aacher, G. Richter; H. Oschkinat*; The NMR Structure of the 47 kDa Dimeric Enzyme 3,4-Dihydroxy-2-Butanone-4-Phosphate Synthase and the Ligand Binding Studies Reveal the location of the active site
Proc. Natl. Acad. Sci. USA; (2001); 98: 13025-13030 (doi)


J.R. Pires; F. Taha-Nejad; F. Toepert; T. Ast; U. Hoffmuller; J. Schneider-Mergener; R. Kühne; M.J. Macias; H. Oschkinat
Solution structures of the YAP65 WW domain and the variant L30K in complex with the peptides GTPPPPYTVG, N-(n-octyl)-GPPY and PLPPY and the application of peptide libraries reveal a minimal binding epitope
J.Mol.Biol.; (2001); 314: 1147-1156 (doi)


T. Beckers; B.M. Kutscher; R. Kühne; S. Hoffmann; T. Reissmann
Structure- function studies of linear and cyclized peptide antagonists of the GnRH receptor
Biochem. Biopys. Res. Comm.; (2001); 289: 653-663 (doi)


M. Blomenrohr; R. Kühne; E. Hund; R. Leurs; J. Bogerd; T. ter Laak
Proper receptor signaling in a mutant catfish gonadotropin-releasing hormone receptor lacking the highly conserved Asp(90) residue
FEBS Lett.; (2001); 501: 131-134 (doi)


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Ball LJ, Kuhne R, Hoffmann B, Hafner A, Schmieder P, Volkmer-Engert R, Hof M, Wahl M, Schneider-Mergener J, Walter U, Oschkinat H, Jarchau T.
Dual epitope recognition by the VASP EVH1 domain modulates polyproline ligand specificity and binding affinity
EMBO J.; (2000); 19(18): 4903-14 (doi)


Hoffmann SH, ter Laak T, Kuhne R, Reilander H, Beckers T.
Residues within transmembrane helices 2 and 5 of the human gonadotropin-releasing hormone receptor contribute to agonist and antagonist binding
Mol Endocrinol.; (2000); 14(7): 1099-115 (doi)


Elz S, Kramer K, Pertz HH, Detert H, ter Laak AM, Kuhne R, Schunack W.
Histaprodifens: synthesis, pharmacological in vitro evaluation, and molecular modeling of a new class of highly active and selective histamine H(1)-receptor agonists
J Med Chem.; (2000); 43(6): 1071-84 (doi)


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Schade M, Turner CJ, Kuhne R, Schmieder P, Lowenhaupt K, Herbert A, Rich A, Oschkinat H
The solution structure of the Zalpha domain of the human RNA editing enzyme ADAR1 reveals a prepositioned binding surface for Z-DNA
Proc Natl Acad Sci U S A.; (1999); 96(22):12465-70 (doi)


Wieland K, Laak AM, Smit MJ, Kuhne R, Timmerman H, Leurs R
Mutational analysis of the antagonist-binding site of the histamine H(1) receptor
J Biol Chem.; (1999); 274(42):29994-30000 (doi)


ter Laak AM, Kuhne R
Bacteriorhodopsin in a periodic boundary water-vacuum-water box as an example towards stable molecular dynamics simulations of G-protein coupled receptors
Receptors Channels.; (1999); 6(4):295-308 (doi)


Anders J, Bluggel M, Meyer HE, Kuhne R, ter Laak AM, Kojro E, Fahrenholz
Direct identification of the agonist binding site in the human brain cholecystokininB receptor
Biochemistry.; (1999); 38(19):6043-55 (doi)


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Book Chapter

R. Kühne, G. Krause und W. Rosenthal
Entwicklungsstrategien in der Wirkstoffforschung
in:  Handbuch der Psychpharmakotherapie, p 43-60 (Holsboer, Grüner, Benkert eds.) Springer 2007

R. Kühne
Virtual Screening
in: Enzclopedic reference of genomics and proteomics in molecular medicine, Vol.2 p. 1986-1990
(D. Ganten and K. Ruckpaul eds. ) Springer 2006

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J.D. Wichard
Agnostic Learning with Ensembles of Classifiers
Proceedings of the IJCNN 2007, Orlando, Florida, USA. (doi)


J.D. Wichard, H. Cammann, T. Tolxdorff and C. Stephan
Early Detection of Prostate Cancer with Classifier Ensembles
Proceedings of the FBIT 2007, Jeju Island, Korea. (doi)


Wichard J.D.
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