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Suchbegriffe: Models, Molecular - , . Treffer: 65

** = Publikationen gelistet in SCI/SSCI (veröffentlicht im Web of Science)
* = Publikationen in sonstigen peer-reviewten Journalen (ggf. noch nicht im WoS veröffentlicht)
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** Gößler-Schöfberger R, Hesser G, Reif MM, Friedmann J, Duscher B, Toca-Herrera JL, Oostenbrink C, Jilek A. A stereochemical switch in the aDrs model system, a candidate for a functional amyloid..

Arch Biochem Biophys. 2012; 522(2):100-106 WoS PubMed PUBMED Central FullText FullText_BOKU

** Kainer, M; Antes, B; Wiederkum, S; Wozniak-Knopp, G; Bauer, A; Ruker, F; Woisetschlager, M Correlation between CD16a binding and immuno effector functionality of an antigen specific immunoglobulin Fc fragment (Fcab).

ARCH BIOCHEM BIOPHYS. 2012; 526(2): 154-158. WoS PubMed FullText FullText_BOKU

** Wozniak-Knopp, G; Ruker, F A C-terminal interdomain disulfide bond significantly stabilizes the Fc fragment of IgG.

ARCH BIOCHEM BIOPHYS. 2012; 526(2): 181-187. WoS PubMed FullText FullText_BOKU


* Phan, G; Remaut, H; Wang, T; Allen, WJ; Pirker, KF; Lebedev, A; Henderson, NS; Geibel, S; Volkan, E; Yan, J; Kunze, MB; Pinkner, JS; Ford, B; Kay, CW; Li, H; Hultgren, SJ; Thanassi, DG; Waksman, G (2011): Crystal structure of the FimD usher bound to its cognate FimC-FimH substrate..

Nature. 2011; 474(7349):49-53 PubMed PUBMED Central FullText FullText_BOKU

** Vasconcelos, A; Azoia, NG; Carvalho, AC; Gomes, AC; Güebitz, G; Cavaco-Paulo, A Tailoring elastase inhibition with synthetic peptides..

Eur J Pharmacol. 2011; 666(1-3):53-60 WoS PubMed FullText FullText_BOKU


** Battistuzzi, G; Bellei, M; Vlasits, J; Banerjee, S; Furtmüller, PG; Sola, M; Obinger, C Redox thermodynamics of lactoperoxidase and eosinophil peroxidase..

Arch Biochem Biophys. 2010; 494(1):72-77 WoS PubMed FullText FullText_BOKU

** Steiner, K; Hagelueken, G; Messner, P; Schäffer, C; Naismith, JH Structural basis of substrate binding in WsaF, a rhamnosyltransferase from Geobacillus stearothermophilus..

J Mol Biol. 2010; 397(2):436-447 WoS PubMed PUBMED Central FullText FullText_BOKU


** King, JD; Poon, KK; Webb, NA; Anderson, EM; McNally, DJ; Brisson, JR; Messner, P; Garavito, RM; Lam, JS The structural basis for catalytic function of GMD and RMD, two closely related enzymes from the GDP-D-rhamnose biosynthesis pathway..

FEBS J. 2009; 276(10):2686-2700 WoS PubMed FullText FullText_BOKU

** Thoden, JB; Cook, PD; Schäffer, C; Messner, P; Holden, HM Structural and functional studies of QdtC: an N-acetyltransferase required for the biosynthesis of dTDP-3-acetamido-3,6-dideoxy-alpha-D-glucose..

Biochemistry. 2009; 48(12):2699-2709 WoS PubMed PUBMED Central FullText FullText_BOKU

** Thoden, JB; Schäffer, C; Messner, P; Holden, HM Structural analysis of QdtB, an aminotransferase required for the biosynthesis of dTDP-3-acetamido-3,6-dideoxy-alpha-D-glucose..

Biochemistry. 2009; 48(7):1553-1561 WoS PubMed PUBMED Central FullText FullText_BOKU

** Tunega, D; Gerzabek, MH; Haberhauer, G; Totsche, KU; Lischka, H Model study on sorption of polycyclic aromatic hydrocarbons to goethite..

J Colloid Interface Sci. 2009; 330(1):244-249 WoS PubMed FullText FullText_BOKU

** Zarschler, K; Janesch, B; Zayni, S; Schäffer, C; Messner, P Construction of a gene knockout system for application in Paenibacillus alvei CCM 2051T, exemplified by the S-layer glycan biosynthesis initiation enzyme WsfP..

Appl Environ Microbiol. 2009; 75(10):3077-3085 WoS PubMed PUBMED Central FullText FullText_BOKU

** Zoldák, G; Aumüller, T; Lücke, C; Hritz, J; Oostenbrink, C; Fischer, G; Schmid, FX A library of fluorescent peptides for exploring the substrate specificities of prolyl isomerases..

Biochemistry. 2009; 48(43):10423-10436 WoS PubMed FullText FullText_BOKU


** Brooks, CL; Müller-Loennies, S; Brade, L; Kosma, P; Hirama, T; MacKenzie, CR; Brade, H; Evans, SV Exploration of specificity in germline monoclonal antibody recognition of a range of natural and synthetic epitopes..

J Mol Biol. 2008; 377(2):450-468 WoS PubMed FullText FullText_BOKU

** Bryson, S; Julien, JP; Isenman, DE; Kunert, R; Katinger, H; Pai, EF Crystal structure of the complex between the F(ab)' fragment of the cross-neutralizing anti-HIV-1 antibody 2F5 and the F(ab) fragment of its anti-idiotypic antibody 3H6..

J Mol Biol. 2008; 382(4):910-919 WoS PubMed FullText FullText_BOKU

** Falta, T; Limbeck, A; Koellensperger, G; Hann, S Bioaccessibility of selected trace metals in urban PM2.5 and PM10 samples: a model study..

Anal Bioanal Chem. 2008; 390(4):1149-1157 WoS PubMed FullText FullText_BOKU

** Hritz, J; Oostenbrink, C Hamiltonian replica exchange molecular dynamics using soft-core interactions..

J Chem Phys. 2008; 128(14):144121-144121 WoS PubMed FullText FullText_BOKU

** Menendez, A; Calarese, DA; Stanfield, RL; Chow, KC; Scanlan, CN; Kunert, R; Katinger, H; Burton, DR; Wilson, IA; Scott, JK A peptide inhibitor of HIV-1 neutralizing antibody 2G12 is not a structural mimic of the natural carbohydrate epitope on gp120..

FASEB J. 2008; 22(5):1380-1392 WoS PubMed PUBMED Central FullText FullText_BOKU

** Pavkov, T; Egelseer, EM; Tesarz, M; Svergun, DI; Sleytr, UB; Keller, W The structure and binding behavior of the bacterial cell surface layer protein SbsC..

Structure. 2008; 16(8):1226-1237 WoS PubMed FullText FullText_BOKU

** Stjernschantz, E; van Vugt-Lussenburg, BM; Bonifacio, A; de Beer, SB; van der Zwan, G; Gooijer, C; Commandeur, JN; Vermeulen, NP; Oostenbrink, C Structural rationalization of novel drug metabolizing mutants of cytochrome P450 BM3..

Proteins. 2008; 71(1):336-352 WoS PubMed FullText FullText_BOKU

** Sucharitakul, J; Prongjit, M; Haltrich, D; Chaiyen, P Detection of a C4a-hydroperoxyflavin intermediate in the reaction of a flavoprotein oxidase..

Biochemistry. 2008; 47(33):8485-8490 WoS PubMed FullText FullText_BOKU


** Arajo, R; Silva, C; O'Neill, A; Micaelo, N; Guebitz, G; Soares, CM; Casal, M; Cavaco-Paulo, A Tailoring cutinase activity towards polyethylene terephthalate and polyamide 6,6 fibers..

J Biotechnol. 2007; 128(4):849-857 WoS PubMed FullText FullText_BOKU

** de Graaf, C; Oostenbrink, C; Keizers, PH; van Vugt-Lussenburg, BM; van Waterschoot, RA; Tschirret-Guth, RA; Commandeur, JN; Vermeulen, NP Molecular modeling-guided site-directed mutagenesis of cytochrome P450 2D6..

Curr Drug Metab. 2007; 8(1):59-77 WoS PubMed

** Dong, C; Major, LL; Srikannathasan, V; Errey, JC; Giraud, MF; Lam, JS; Graninger, M; Messner, P; McNeil, MR; Field, RA; Whitfield, C; Naismith, JH RmlC, a C3' and C5' carbohydrate epimerase, appears to operate via an intermediate with an unusual twist boat conformation..

J Mol Biol. 2007; 365(1):146-159 WoS PubMed PUBMED Central FullText FullText_BOKU

** Malle, E; Furtmüller, PG; Sattler, W; Obinger, C Myeloperoxidase: a target for new drug development?.

Br J Pharmacol. 2007; 152(6):838-854 WoS PubMed PUBMED Central FullText FullText_BOKU

** Patel, A; Liebner, F; Netscher, T; Mereiter, K; Rosenau, T Vitamin E chemistry. Nitration of non-alpha-tocopherols: products and mechanistic considerations..

J Org Chem. 2007; 72(17):6504-6512 WoS PubMed FullText FullText_BOKU

** Peh, WY; Reimhult, E; Teh, HF; Thomsen, JS; Su, X Understanding ligand binding effects on the conformation of estrogen receptor alpha-DNA complexes: a combinational quartz crystal microbalance with dissipation and surface plasmon resonance study..

Biophys J. 2007; 92(12):4415-4423 WoS PubMed PUBMED Central FullText FullText_BOKU

** van Vugt-Lussenburg, BM; Stjernschantz, E; Lastdrager, J; Oostenbrink, C; Vermeulen, NP; Commandeur, JN Identification of critical residues in novel drug metabolizing mutants of cytochrome P450 BM3 using random mutagenesis..

J Med Chem. 2007; 50(3):455-461 WoS PubMed FullText FullText_BOKU


** de Graaf, C; Oostenbrink, C; Keizers, PH; van der Wijst, T; Jongejan, A; Vermeulen, NP Catalytic site prediction and virtual screening of cytochrome P450 2D6 substrates by consideration of water and rescoring in automated docking..

J Med Chem. 2006; 49(8):2417-2430 WoS PubMed FullText FullText_BOKU

** Dolenc, J; Baron, R; Oostenbrink, C; Koller, J; van Gunsteren, WF Configurational entropy change of netropsin and distamycin upon DNA minor-groove binding..

Biophys J. 2006; 91(4):1460-1470 WoS PubMed PUBMED Central FullText FullText_BOKU

** Stortelder, A; Keizers, PH; Oostenbrink, C; De Graaf, C; De Kruijf, P; Vermeulen, NP; Gooijer, C; Commandeur, JN; Van der Zwan, G Binding of 7-methoxy-4-(aminomethyl)-coumarin to wild-type and W128F mutant cytochrome P450 2D6 studied by time-resolved fluorescence spectroscopy..

Biochem J. 2006; 393(Pt 3):635-643 WoS PubMed PUBMED Central FullText FullText_BOKU

** van Gunsteren, WF; Bakowies, D; Baron, R; Chandrasekhar, I; Christen, M; Daura, X; Gee, P; Geerke, DP; Glättli, A; Hünenberger, PH; Kastenholz, MA; Oostenbrink, C; Schenk, M; Trzesniak, D; van der Vegt, NF; Yu, HB Biomolecular modeling: Goals, problems, perspectives..

Angew Chem Int Ed Engl. 2006; 45(25):4064-4092 WoS PubMed FullText FullText_BOKU

** Zhou, Y; Oostenbrink, C; Jongejan, A; Van Gunsteren, WF; Hagen, WR; De Leeuw, SW; Jongejan, JA Computational study of ground-state chiral induction in small peptides: comparison of the relative stability of selected amino acid dimers and oligomers in homochiral and heterochiral combinations..

J Comput Chem. 2006; 27(7):857-867 WoS PubMed FullText FullText_BOKU


** Christen, M; Hünenberger, PH; Bakowies, D; Baron, R; Bürgi, R; Geerke, DP; Heinz, TN; Kastenholz, MA; Kräutler, V; Oostenbrink, C; Peter, C; Trzesniak, D; van Gunsteren, WF The GROMOS software for biomolecular simulation: GROMOS05..

J Comput Chem. 2005; 26(16):1719-1751 WoS PubMed FullText FullText_BOKU

** Deverall, MA; Gindl, E; Sinner, EK; Besir, H; Ruehe, J; Saxton, MJ; Naumann, CA Membrane lateral mobility obstructed by polymer-tethered lipids studied at the single molecule level..

Biophys J. 2005; 88(3):1875-1886 WoS PubMed PUBMED Central FullText FullText_BOKU

** Keizers, PH; de Graaf, C; de Kanter, FJ; Oostenbrink, C; Feenstra, KA; Commandeur, JN; Vermeulen, NP Metabolic regio- and stereoselectivity of cytochrome P450 2D6 towards 3,4-methylenedioxy-N-alkylamphetamines: in silico predictions and experimental validation..

J Med Chem. 2005; 48(19):6117-6127 WoS PubMed FullText FullText_BOKU

** Oostenbrink, C; Soares, TA; van der Vegt, NF; van Gunsteren, WF Validation of the 53A6 GROMOS force field..

Eur Biophys J. 2005; 34(4):273-284 WoS PubMed FullText FullText_BOKU

** Oostenbrink, C; van Gunsteren, WF Free energies of ligand binding for structurally diverse compounds..

Proc Natl Acad Sci U S A. 2005; 102(19):6750-6754 WoS PubMed PUBMED Central FullText FullText_BOKU

** van den Bosch, M; Swart, M; Snijders, JG; Berendsen, HJ; Mark, AE; Oostenbrink, C; van Gunsteren, WF; Canters, GW Calculation of the redox potential of the protein azurin and some mutants..

Chembiochem. 2005; 6(4):738-746 WoS PubMed FullText FullText_BOKU


** Ofek, G; Tang, M; Sambor, A; Katinger, H; Mascola, JR; Wyatt, R; Kwong, PD Structure and mechanistic analysis of the anti-human immunodeficiency virus type 1 antibody 2F5 in complex with its gp41 epitope..

J Virol. 2004; 78(19):10724-10737 WoS PubMed PUBMED Central FullText FullText_BOKU

** Oostenbrink, C; van Gunsteren, WF Free energies of binding of polychlorinated biphenyls to the estrogen receptor from a single simulation..

Proteins. 2004; 54(2):237-246 WoS PubMed FullText FullText_BOKU

** Soares, TA; Daura, X; Oostenbrink, C; Smith, LJ; van Gunsteren, WF Validation of the GROMOS force-field parameter set 45Alpha3 against nuclear magnetic resonance data of hen egg lysozyme..

J Biomol NMR. 2004; 30(4):407-422 WoS PubMed FullText FullText_BOKU


** Chandrasekhar, I; Kastenholz, M; Lins, RD; Oostenbrink, C; Schuler, LD; Tieleman, DP; van Gunsteren, WF A consistent potential energy parameter set for lipids: dipalmitoylphosphatidylcholine as a benchmark of the GROMOS96 45A3 force field..

Eur Biophys J. 2003; 32(1):67-77 WoS PubMed FullText FullText_BOKU

** Görzer, I; Schüller, C; Heidenreich, E; Krupanska, L; Kuchler, K; Wintersberger, U The nuclear actin-related protein Act3p/Arp4p of Saccharomyces cerevisiae is involved in transcription regulation of stress genes..

Mol Microbiol. 2003; 50(4):1155-1171 WoS PubMed

** Ivancich, A; Jakopitsch, C; Auer, M; Un, S; Obinger, C Protein-based radicals in the catalase-peroxidase of synechocystis PCC6803: a multifrequency EPR investigation of wild-type and variants on the environment of the heme active site..

J Am Chem Soc. 2003; 125(46):14093-14102 WoS PubMed FullText FullText_BOKU

* Keckes, J; Burgert, I; Frühmann, K; Müller, M; Kölln, K; Hamilton, M; Burghammer, M; Roth, SV; Stanzl-Tschegg, S; Fratzl, P (2003): Cell-wall recovery after irreversible deformation of wood..

Nat Mater. 2003; 2(12):810-814 PubMed FullText FullText_BOKU

** Mayr, P; Petschacher, B; Nidetzky, B Xylose reductase from the Basidiomycete fungus Cryptococcus flavus: purification, steady-state kinetic characterization, and detailed analysis of the substrate binding pocket using structure-activity relationships..

J Biochem. 2003; 133(4):553-562 WoS PubMed

** Schütt, M; Krupka, SS; Milbradt, AG; Deindl, S; Sinner, EK; Oesterhelt, D; Renner, C; Moroder, L Photocontrol of cell adhesion processes: model studies with cyclic azobenzene-RGD peptides..

Chem Biol. 2003; 10(6):487-490 WoS PubMed FullText FullText_BOKU

** Williams, P.M., Fowler, S.B., Best, R.B., Toca-Herrera, J.L., Scott, K., Steward A., Clarke, J. Hidden complexity in the mechanical properties of titin.

Nature, 442, 447-449 WoS PubMed FullText FullText_BOKU


** Allard, ST; Beis, K; Giraud, MF; Hegeman, AD; Gross, JW; Wilmouth, RC; Whitfield, C; Graninger, M; Messner, P; Allen, AG; Maskell, DJ; Naismith, JH Toward a structural understanding of the dehydratase mechanism..

Structure. 2002; 10(1):81-92 WoS PubMed

** Atzenhofer, W; Regelsberger, G; Jacob, U; Peschek, G; Furtmüller, P; Huber, R; Obinger, C The 2.0A resolution structure of the catalytic portion of a cyanobacterial membrane-bound manganese superoxide dismutase..

J Mol Biol. 2002; 321(3):479-489 WoS PubMed FullText FullText_BOKU

** Beckedorf, AI; Schäffer, C; Messner, P; Peter-Katalinic, J Mapping and sequencing of cardiolipins from Geobacillus stearothermophilus NRS 2004/3a by positive and negative ion nanoESI-QTOF-MS and MS/MS..

J Mass Spectrom. 2002; 37(10):1086-1094 WoS PubMed FullText FullText_BOKU

** Fowler, S.B., Best, R., Toca-Herrera, J.L., Rutherford, T.J., Steward, A., Paci, E., Karplus, M., Clarke, J. Mechanical unfolding of a titin Ig domain: (1) Structure of unfolding intermediate revealed by combining AFM, molecular dynamic simulations, NMR and protein engineering.

J. Mol. Biol., 322, 841-849 WoS PubMed

** Hansson, T; Oostenbrink, C; van Gunsteren, W Molecular dynamics simulations..

Curr Opin Struct Biol. 2002; 12(2):190-196 WoS PubMed

** Kwong, PD; Doyle, ML; Casper, DJ; Cicala, C; Leavitt, SA; Majeed, S; Steenbeke, TD; Venturi, M; Chaiken, I; Fung, M; Katinger, H; Parren, PW; Robinson, J; Van Ryk, D; Wang, L; Burton, DR; Freire, E; Wyatt, R; Sodroski, J; Hendrickson, WA; Arthos, J HIV-1 evades antibody-mediated neutralization through conformational masking of receptor-binding sites..

Nature. 2002; 420(6916):678-682 WoS PubMed FullText FullText_BOKU

** Rencurosi, A; Röhrling, J; Pauli, J; Potthast, A; Jäger, C; Pérez, S; Kosma, P; Imberty, A Polymorphism in the crystal structure of the cellulose fragment analogue methyl 4-O-methyl-beta-D-glucopyranosyl-(1-4)-beta-D-glucopyranoside..

Angew Chem Int Ed Engl. 2002; 41(22):4277-4281 WoS PubMed FullText FullText_BOKU

** Röhrling, J; Potthast, A; Lange, T; Rosenau, T; Adorjan, I; Hofinger, A; Kosma, P Synthesis of oxidized methyl 4-O-methyl-beta-D-glucopyranoside and methyl beta-D-glucopyranosyl-(1-->4)-beta-D-glucopyranoside derivatives as substrates for fluorescence labeling reactions..

Carbohydr Res. 2002; 337(8):691-700 WoS PubMed

** Rosenau, T; Potthast, A; Hofinger, A; Kosma, P Calixarene-type macrocycles by oxidation of phenols related to vitamin E..

Angew Chem Int Ed Engl. 2002; 41(7):1171-1173 WoS PubMed

** Wardell, M; Wang, Z; Ho, JX; Robert, J; Ruker, F; Ruble, J; Carter, DC The atomic structure of human methemalbumin at 1.9 A..

Biochem Biophys Res Commun. 2002; 291(4):813-819 WoS PubMed FullText FullText_BOKU


** Zámocki, M; Regelsberger, G; Jakopitsch, C; Obinger, C The molecular peculiarities of catalase-peroxidases..

FEBS Lett. 2001; 492(3):177-182 WoS PubMed FullText FullText_BOKU


** Oostenbrink, BC; Pitera, JW; van Lipzig MM, JW; Meerman, JH; van Gunsteren WF, JH Simulations of the estrogen receptor ligand-binding domain: affinity of natural ligands and xenoestrogens..

J Med Chem. 2000; 43(24):4594-4605 WoS PubMed


** Lim, K; Ho, JX; Keeling, K; Gilliland, GL; Ji, X; Rüker, F; Carter, DC Three-dimensional structure of Schistosoma japonicum glutathione S-transferase fused with a six-amino acid conserved neutralizing epitope of gp41 from HIV..

Protein Sci. 1994; 3(12):2233-2244 WoS PubMed PUBMED Central FullText FullText_BOKU

** Mikol, V; Kosma, P; Brade, H Crystal and molecular structure of allyl O-(sodium 3-deoxy-alpha-D-manno-2-octulopyranosylonate)-(2-->8)-O-(sodium 3-deoxy-alpha-D-manno-2-octulopyranosidonate)-monohydrate..

Carbohydr Res. 1994; 263(1):35-42 WoS PubMed


** Altman, E; Brisson, JR; Gagné, SM; Kolbe, J; Messner, P; Sleytr, UB Structure of the glycan chain from the surface layer glycoprotein of Clostridium thermohydrosulfuricum L77-66..

Biochim Biophys Acta. 1992; 1117(1):71-77 WoS PubMed


** Christian, R; Schulz, G; Unger, FM; Messner, P; Küpcü, Z; Sleytr, UB Structure of a rhamnan from the surface-layer glycoprotein of Bacillus stearothermophilus strain NRS 2004/3a..

Carbohydr Res. 1986; 150(1-3):265-272 WoS PubMed

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