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Oostenbrink Chris

Scientific publications from BOKU scientists, especially those which are published in SCI / SSCI journals, or in other refereed and non-refereed journals, proceedings, monographs as well as articles in collected volumes are listed under PUBLICATIONS.

Publications with special focus on transfer of knowledge ("social impact") to practitioners as well as the interested public can be found under the menu item:

>> Transfer of Knowledge


** = Publications listed in SCI/PubMed
= Open Access - Publications

 

2017

Journal articles

** Margreitter, C; Oostenbrink, C MDplot: Visualise Molecular Dynamics.

R J. 2017; 9(1): 164-186. WoS

** Margreitter, C; Reif, MM; Oostenbrink, C Update on Phosphate and Charged Post-Translationally Modified Amino Acid Parameters in the GROMOS Force Field.

J COMPUT CHEM. 2017; 38(10): 714-720. WoS PubMed FullText FullText_BOKU

** Montero-Morales, L; Maresch, D; Castilho, A; Turupcu, A; Ilieva, KM; Crescioli, S; Karagiannis, SN; Lupinek, C; Oostenbrink, C; Altmann, F; Steinkellner, H Recombinant plant-derived human IgE glycoproteomics.

J PROTEOMICS. 2017; 161: 81-87. WoS PubMed FullText FullText_BOKU

** Nagy, G; Oostenbrink, C; Hritz, J Exploring the binding pathways of the 14-3-3 zeta : protein Structural and free-energy profiles revealed by Hamiltonian replica exchange molecular dynamics with distancefield distance restraints.

PLOS ONE. 2017; 12(7): WoS PubMed FullText FullText_BOKU

** Pechlaner, M; Reif, MM; Oostenbrink, C Reparametrisation of united-atom amine solvation in the GROMOS force field.

MOL PHYS. 2017; 115(9-12): 1144-1154. WoS FullText FullText_BOKU

** Petrov, D; Tunega, D; Gerzabek, MH; Oostenbrink, C Molecular Dynamics Simulations of the Standard Leonardite Humic Acid: Microscopic Analysis of the Structure and Dynamics.

ENVIRON SCI TECHNOL. 2017; 51(10): 5414-5424. WoS PubMed FullText FullText_BOKU

** Sergelen, K; Fossati, S; Turupcu, A; Oostenbrink, C; Liedberg, B; Knoll, W; Dostalek, J Plasmon Field-Enhanced Fluorescence Energy Transfer for Hairpin Aptamer Assay Readout.

ACS SENSORS. 2017; 2(7): 916-923. WoS PubMed FullText FullText_BOKU

2016

** de Ruiter, A; Oostenbrink, C Extended Thermodynamic Integration: Efficient Prediction of Lambda Derivatives at Nonsimulated Points.

J CHEM THEORY COMPUT. 2016; 12(9): 4476-4486. WoS FullText FullText_BOKU

** Gasselhuber, B; Graf, MMH; Jakopitsch, C; Zamocky, M; Nicolussi, A; Furtmuller, PG; Oostenbrink, C; Carpena, X; Obinger, C Interaction with the Redox Cofactor MYW and Functional Role of a Mobile Arginine in Eukaryotic Catalase-Peroxidase.

BIOCHEMISTRY-US. 2016; 55(25): 3528-3541. WoS PubMed FullText FullText_BOKU

** Graf, MMH; Maurer, M; Oostenbrink, C Free-Energy Calculations of Residue Mutations in a Tripeptide Using Various Methods to Overcome Inefficient Sampling.

J COMPUT CHEM. 2016; 37(29): 2597-2605. WoS PubMed FullText FullText_BOKU

** Hofbauer, S; Dalla Sega, M; Scheiblbrandner, S; Jandova, Z; Schaffner, I; Mlynek, G; Djinović-Carugo, K; Battistuzzi, G; Furtmüller, PG; Oostenbrink, C; Obinger, C; Chemistry and Molecular Dynamics Simulations of Heme b-HemQ and Coproheme-HemQ..

Biochemistry. 2016; 55(38):5398-5412 WoS PubMed PUBMED Central FullText FullText_BOKU

** Margreitter, C; Mayrhofer, P; Kunert, R; Oostenbrink, C Antibody humanization by molecular dynamics simulations-in-silico guided selection of critical backmutations.

J MOL RECOGNIT. 2016; 29(6): 266-275. WoS PubMed FullText FullText_BOKU

** Margreitter, C; Oostenbrink, C Optimization of Protein Backbone Dihedral Angles by Means of Hamiltonian Reweighting.

J CHEM INF MODEL. 2016; 56(9): 1823-1834. WoS PubMed FullText FullText_BOKU

** Maurer, M; de Beer, SBA; Oostenbrink, C Calculation of Relative Binding Free Energy in the Water-Filled Active Site of Oligopeptide-Binding Protein.

MOLECULES. 2016; 21(4): WoS FullText FullText_BOKU

** van Gunsteren, WF; Allison, JR; Daura, X; Dolenc, J; Hansen, N; Mark, AE; Oostenbrink, C; Rusu, VH; Smith, LJ Deriving Structural Information from Experimentally Measured Data on Biomolecules.

ANGEW CHEM INT EDIT. 2016; 55(52): 15990-16010. WoS PubMed FullText FullText_BOKU

** van Leeuwen, J; Pons, C; Mellor, JC; Yamaguchi, TN; Friesen, H; Koschwanez, J; Usaj, MM; Pechlaner, M; Takar, M; Usaj, M; VanderSluis, B; Andrusiak, K; Bansal, P; Baryshnikova, A; Boone, CE; Cao, J; Cote, A; Gebbia, M; Horecka, G; Horecka, I; Kuzmin, E; Legro, N; Liang, W; van Lieshout, N; McNee, M; Luis, BJS; Shaeri, F; Shuteriqi, E; Sun, S; Yang, L; Youn, JY; Yuen, M; Costanzo, M; Gingras, AC; Aloy, P; Oostenbrink, C; Murray, A; Graham, TR; Myers, CL; Andrews, BJ; Roth, FP; Boone, C Exploring genetic suppression interactions on a global scale.

SCIENCE. 2016; 354(6312): 599-+. WoS FullText FullText_BOKU

Conference & Workshop proceedings, paper, abstract

Hofbauer, S., Grünwald-Gruber, C., Schaffner, I., Sündermann, A., Jakopitsch, C., Oostenbrink, C., Djinovic-Carugo, K., Furtmüller, P.G., Obinger, C. (2016): Dioxygen evolution by chlorite dismutase depends on co-ordination of transiently produced hypochlorite to an oxoiron(IV) intermediate.
[79th Harden Conference on Oxygen Evolution and Reduction, Innsbruck, April 16-20]

In: Rich, P., Marechal, A., MacMillan, F., Brudvig, G., Oxygen Evolution and Reduction, British Biochemical Society, www.biochemistry.org

2015

Journal articles

** Castilho, A; Gruber, C; Thader, A; Oostenbrink, C; Pechlaner, M; Steinkellner, H; Altmann, F Processing of complex N-glycans in IgG Fc-region is affected by core fucosylation.

MABS-AUSTIN. 2015; 7(5): 863-870. WoS PubMed FullText FullText_BOKU

** Garate, JA; Stöckl, J; Del Carmen Fernández-Alonso, M; Artner, D; Haegman, M; Oostenbrink, C; Jiménez-Barbero, J; Beyaert, R; Heine, H; Kosma, P; Zamyatina, A; Anti-endotoxic activity and structural basis for human MD-2·TLR4 antagonism of tetraacylated lipid A mimetics based on βGlcN(1↔1)αGlcN scaffold..

Innate Immun. 2015; 21(5):490-503 WoS PubMed PUBMED Central FullText FullText_BOKU

** Gasselhuber, B; Carpena, X; Graf, MM; Pirker, KF; Nicolussi, A; Sündermann, A; Hofbauer, S; Zamocky, M; Furtmüller, PG; Jakopitsch, C; Oostenbrink, C; Fita, I; Obinger, C; Eukaryotic Catalase-Peroxidase: The Role of the Trp-Tyr-Met Adduct in Protein Stability, Substrate Accessibility, and Catalysis of Hydrogen Peroxide Dismutation..

Biochemistry. 2015; 54(35):5425-5438 WoS PubMed FullText FullText_BOKU

** Graf, MMH; Sucharitakul, J; Bren, U; Chu, DB; Koellensperger, G; Hann, S; Furtmuller, PG; Obinger, C; Peterbauer, CK; Oostenbrink, C; Chaiyen, P; Haltrich, D Reaction of pyranose dehydrogenase from Agaricusmeleagris with its carbohydrate substrates.

FEBS J. 2015; 282(21): 4218-4241. WoS PubMed FullText FullText_BOKU

** Grandits, M; Oostenbrink, C Selectivity of cytosolic phospholipase A2 type IV toward arachidonyl phospholipids.

J MOL RECOGNIT. 2015; 28(7): 447-457. WoS PubMed FullText FullText_BOKU

** Olsen, L; Oostenbrink, C; Jorgensen, FS Prediction of cytochrome P450 mediated metabolism.

ADV DRUG DELIVER REV. 2015; 86: 61-71. WoS PubMed FullText FullText_BOKU

** Pechlaner, M; Oostenbrink, C Multiple Binding Poses in the Hydrophobic Cavity of Bee Odorant Binding Protein AmelOBP14.

J CHEM INF MODEL. 2015; 55(12): 2633-2643. WoS PubMed FullText FullText_BOKU

** Reif, MM; Oostenbrink, C Toward the correction of effective electrostatic forces in explicit-solvent molecular dynamics simulations: restraints on solvent-generated electrostatic potential and solvent polarization.

THEOR CHEM ACC. 2015; 134(2): WoS FullText FullText_BOKU

** Sündermann, A; Solc, R; Tunega, D; Haberhauer, G; Gerzabek, MH; Oostenbrink, C; Vienna Soil-Organic-Matter Modeler-Generating condensed-phase models of humic substances..

J Mol Graph Model. 2015; 62:253-261 WoS PubMed FullText FullText_BOKU

** Zolghadr, B; Gasselhuber, B; Windwarder, M; Pabst, M; Kracher, D; Kerndl, M; Zayni, S; Hofinger-Horvath, A; Ludwig, R; Haltrich, D; Oostenbrink, C; Obinger, C; Kosma, P; Messner, P; Schaffer, C UDP-sulfoquinovose formation by Sulfolobus acidocaldarius.

EXTREMOPHILES. 2015; 19(2): 451-467. WoS PubMed PUBMED Central FullText FullText_BOKU

Conference & Workshop proceedings, paper, abstract

** Oostenbrink, C BIOMOLECULAR SIMULATIONS OF CYTOCHROME P450 ENZYMES.
[19th North American Meeting of the International-Society-for-the-Study-of-Xenobiotics (ISSX) / 29th Meeting of the Japanese-Society-for-the-Study-of-Xenobiotics (JSSX), San Francisco, CA, OCT 19-23, 2014]

DRUG METAB REV. 2015; 47: 20-20. WoS

2014

Journal articles

** Bren, U; Fuchs, JE; Oostenbrink, C Cooperative Binding of Aflatoxin B-1 by Cytochrome P450 3A4: A Computational Study.

CHEM RES TOXICOL. 2014; 27(12): 2136-2147. WoS FullText FullText_BOKU

** Graf, MMH; Lin, ZX; Bren, U; Haltrich, D; van Gunsteren, WF; Oostenbrink, C Pyranose Dehydrogenase Ligand Promiscuity: A Generalized Approach to Simulate Monosaccharide Solvation, Binding, and Product Formation.

PLOS COMPUT BIOL. 2014; 10(12): WoS FullText FullText_BOKU

** Grandits, M; Oostenbrink, C Molecular dynamics simulations of the auxin-binding protein 1 in complex with indole-3-acetic acid and naphthalen-1-acetic acid.

PROTEINS. 2014; 82(10): 2744-2755. WoS PubMed FullText FullText_BOKU

** Hasenhindl, C; Lai, B; Delgado, J; Traxlmayr, MW; Stadlmayr, G; Rüker, F; Serrano, L; Oostenbrink, C; Obinger, C; Creating stable stem regions for loop elongation in Fcabs - insights from combining yeast surface display, in silico loop reconstruction and molecular dynamics simulations..

Biochim Biophys Acta. 2014; 1844(9):1530-1540 WoS PubMed PUBMED Central FullText FullText_BOKU

** Hofbauer, S; Gruber, C; Pirker, KF; Sündermann, A; Schaffner, I; Jakopitsch, C; Oostenbrink, C; Furtmüller, PG; Obinger, C; Transiently produced hypochlorite is responsible for the irreversible inhibition of chlorite dismutase..

Biochemistry. 2014; 53(19):3145-3157 WoS PubMed PUBMED Central FullText FullText_BOKU

** Lai, B; Hasenhindl, C; Obinger, C; Oostenbrink, C Molecular Dynamics Simulation of the Crystallizable Fragment of IgG1-Insights for the Design of Fcabs.

INT J MOL SCI. 2014; 15(1): 438-455. WoS FullText FullText_BOKU

** Lai, B; Nagy, G; Garate, JA; Oostenbrink, C Entropic and Enthalpic Contributions to Stereospecific Ligand Binding from Enhanced Sampling Methods.

J CHEM INF MODEL. 2014; 54(1): 151-158. WoS FullText FullText_BOKU

** Lin, ZX; Oostenbrink, C; van Gunsteren, WF On the use of one-step perturbation to investigate the dependence of NOE-derived atom-atom distance bound violations of peptides upon a variation of force-field parameters.

EUR BIOPHYS J BIOPHY. 2014; 43(2-3): 113-119. WoS FullText FullText_BOKU

** Loos, A; Gruber, C; Altmann, F; Mehofer, U; Hensel, F; Grandits, M; Oostenbrink, C; Stadlmayr, G; Furtmüller, PG; Steinkellner, H Expression and glycoengineering of functionally active heteromultimeric IgM in plants..

Proc Natl Acad Sci U S A. 2014; 111(17):6263-6268 WoS PubMed PUBMED Central FullText FullText_BOKU

** Nagy, G; Oostenbrink, C Dihedral-Based Segment Identification and Classification of Biopolymers I: Proteins.

J CHEM INF MODEL. 2014; 54(1): 266-277. WoS FullText FullText_BOKU

** Nagy, G; Oostenbrink, C Dihedral-Based Segment Identification and Classification of Biopolymers II: Polynucleotides.

J CHEM INF MODEL. 2014; 54(1): 278-288. WoS FullText FullText_BOKU

** Nemeth, E; Schilli, GK; Nagy, G; Hasenhindl, C; Gyurcsik, B; Oostenbrink, C Design of a colicin E7 based chimeric zinc-finger nuclease.

J COMPUT AID MOL DES. 2014; 28(8): 841-850. WoS FullText FullText_BOKU

** Norholm, AB; Francotte, P; Goffin, E; Botez, I; Danober, L; Lestage, P; Pirotte, B; Kastrup, JS; Olsen, L; Oostenbrink, C Thermodynamic Characterization of New Positive Allosteric Modulators Binding to the Glutamate Receptor A2 Ligand-Binding Domain: Combining Experimental and Computational Methods Unravels Differences in Driving Forces.

J CHEM INF MODEL. 2014; 54(12): 3404-3416. WoS FullText FullText_BOKU

** Reif, MM; Oostenbrink, C Molecular Dynamics Simulation of Configurational Ensembles Compatible with Experimental FRET Efficiency Data Through a Restraint on Instantaneous FRET Efficiencies.

J COMPUT CHEM. 2014; 35(32): 2319-2332. WoS PubMed FullText FullText_BOKU

** Reif, MM; Oostenbrink, C Net charge changes in the calculation of relative ligand-binding free energies via classical atomistic molecular dynamics simulation..

J Comput Chem. 2014; 35(3):227-243 WoS PubMed PUBMED Central FullText FullText_BOKU

** Schwaighofer, A; Pechlaner, M; Oostenbrink, C; Kotlowski, C; Araman, C; Mastrogiacomo, R; Pelosi, P; Knoll, W; Nowak, C; Larisika, M Insights into structural features determining odorant affinities to honey bee odorant binding protein 14.

BIOCHEM BIOPH RES CO. 2014; 446(4): 1042-1046. WoS FullText FullText_BOKU

** Sündermann, A; Reif, MM; Hofbauer, S; Obinger, C; Oostenbrink, C; Investigation of ion binding in chlorite dismutases by means of molecular dynamics simulations..

Biochemistry. 2014; 53(29):4869-4879 WoS PubMed PUBMED Central FullText FullText_BOKU

** Traxlmayr, MW; Lobner, E; Hasenhindl, C; Stadlmayr, G; Oostenbrink, C; Rüker, F; Obinger, C; Construction of pH-sensitive Her2-binding IgG1-Fc by directed evolution..

Biotechnol J. 2014; 9(8):1013-1022 WoS PubMed PUBMED Central FullText FullText_BOKU

** Graf, MM; Zhixiong, L; Bren, U; Haltrich, D; van Gunsteren, WF; Oostenbrink, C; (2014): Pyranose dehydrogenase ligand promiscuity: a generalized approach to simulate monosaccharide solvation, binding, and product formation..

PLoS Comput Biol. 2014; 10(12):e1003995 PubMed PUBMED Central FullText FullText_BOKU

** Lai, B; Hasenhindl, C; Obinger, C; Oostenbrink, C; (2014): Molecular dynamics simulation of the crystallizable fragment of IgG1-insights for the design of Fcabs..

Int J Mol Sci. 2014; 15(1):438-455 PubMed PUBMED Central FullText FullText_BOKU

Conference & Workshop proceedings, paper, abstract

** Hofbauer, S; Gruber, C; Schaffner, I; Pirker, KF; Jakopitsch, C; Sundermann, A; Oostenbrink, C; Furtmuller, PG; Obinger, C Understanding the inhibition mechanism of chlorite dismutase from the nitrite-oxidizing bacterium Candidatus Nitrospira defluvii.
[12th European Biological Inorganic Chemistry Conference (EuroBIC), Zurich, SWITZERLAND, AUG 24-28, 2014]

J BIOL INORG CHEM. 2014; 19: S839-S839. WoS

** Nemeth, E; Oostenbrink, C; Gyurcsik, B Design of a novel type of enzymatic control in NColE7-based zinc finger nucleases.
[12th European Biological Inorganic Chemistry Conference (EuroBIC), Zurich, SWITZERLAND, AUG 24-28, 2014]

J BIOL INORG CHEM. 2014; 19: S838-S839. WoS

Graf, M., Bren, U., Sucharitakul, J., Chaiyen, P., Oostenbrink, C., Haltrich, D. (2014): Structure-dynamics-function relationships in pyranose dehydroganse.
[18th International Symposium on Flavins and Flavoproteins, Cha'Am, July 27- Aug. 1, 2014]

In: Mahidol University, 18th International Symposium on Flavins and Flavoproteins, P41

Graf, M., Bren, U., Sucharitakul, J., Chaiyen, P., Oostenbrink, C., Haltrich, D. (2014): Active site residues in pyranose dehydrogenase: Biochemical, biophysical, and computational investigation.
[OxiZymes in Vienna, Wien, July 1-4, 2014]

In: C. Obinger & C.K. Peterbauer, OxiZymes in Vienna, O23

Graf, M.M.H.; Bren, U.; Sucharitakul, J.; Chaiyen, P.; Oostenbrink, C.; Haltrich, D. (2014): Pyranose degydrogenase active-site mutants: simulation vs. experiment . [Poster]
[6th Annual OeGMBT Meeting, Vienna, September 15-18]

In: OeGMBT, 6th Annual OeGMBT Meeting

Hofbauer, S., Schaffner, I., Gruber, C., Pirker, K.F., Jakopitsch, C., Sündermann, A., Oostenbrink, C., Furtmüller, P.G., Obinger, C. (2014): Mechanism of inhibition of chlorite dismutase.
[OxiZymes 2014, Vienna, July, 1st-4th, 2014]

In: C. Obinger & C. Peterbauer, OxiZymes 2014, P13

Messner, P; Gasselhuber, B; Windwarder, M; Zayni, S; Hofinger, A; Oostenbrink, C; Obinger, C; Kosma, P; Schäffer, C; Zolghadr, B (2014): Characterization of UDP-Sulfoquinovose Synthase from Sulfolobus acidocaldarius. [Poster]
[FASEB Science Research Conference on Microbial Glycobiology, Itasca, IL, JUN 8 - 13, 2014]

In: Wakarchuk, W; Deora, R; Vann, W; Schäffer, C (Eds.), Microbial Glycobiology, Proceedings, P#13

2013

Journal articles

** Artner, D; Oblak, A; Ittig, S; Garate, JA; Horvat, S; Arrieumerlou, C; Hofinger, A; Oostenbrink, C; Jerala, R; Kosma, P; Zamyatina, A Conformationally Constrained Lipid A Mimetics for Exploration of Structural Basis of TLR4/MD-2 Activation by Lipopolysaccharide..

ACS Chem Biol. 2013; 8(11):2423-2432 WoS PubMed PUBMED Central FullText FullText_BOKU

** de Ruiter, A; Boresch, S; Oostenbrink, C; Comparison of thermodynamic integration and Bennett acceptance ratio for calculating relative protein-ligand binding free energies..

J Comput Chem. 2013; 34(12):1024-1034 WoS PubMed FullText FullText_BOKU

** de Ruiter, A; Oostenbrink, C Protein-Ligand Binding from Distancefield Distances and Hamiltonian Replica Exchange Simulations.

J CHEM THEORY COMPUT. 2013; 9(2): 883-892. WoS FullText FullText_BOKU

** Garate, JA; Oostenbrink, C Lipid a from lipopolysaccharide recognition: Structure, dynamics and cooperativity by molecular dynamics simulations..

Proteins. 2013; 81(4):658-674 WoS PubMed FullText FullText_BOKU

** Garate, JA; Oostenbrink, C Free-energy differences between states with different conformational ensembles.

J COMPUT CHEM. 2013; 34(16): 1398-1408. WoS PubMed FullText FullText_BOKU

** Graf, MM; Bren, U; Haltrich, D; Oostenbrink, C; Molecular dynamics simulations give insight into D-glucose dioxidation at C2 and C3 by Agaricus meleagris pyranose dehydrogenase..

J Comput Aided Mol Des. 2013; 27(4):295-304 WoS PubMed PUBMED Central FullText FullText_BOKU

** Grandits, M; Michlmayr, H; Sygmund, C; Oostenbrink, C Calculation of substrate binding affinities for a bacterial GH78 rhamnosidase through molecular dynamics simulations.

J MOL CATAL B-ENZYM. 2013; 92: 34-43. WoS FullText FullText_BOKU

** Peric-Hassler, L; Stjernschantz, E; Oostenbrink, C; Geerke, DP CYP 2D6 Binding Affinity Predictions Using Multiple Ligand and Protein Conformations.

INT J MOL SCI. 2013; 14(12): 24514-24530. WoS FullText FullText_BOKU

** Petrov, D; Margreitter, C; Grandits, M; Oostenbrink, C; Zagrovic, B A Systematic Framework for Molecular Dynamics Simulations of Protein Post-Translational Modifications.

PLOS COMPUT BIOL. 2013; 9(7): WoS FullText FullText_BOKU

** Reif, MM; Winger, M; Oostenbrink, C Testing of the GROMOS Force-Field Parameter Set 54A8: Structural Properties of Electrolyte Solutions, Lipid Bilayers, and Proteins..

J Chem Theory Comput. 2013; 9(2):1247-1264 WoS PubMed PUBMED Central FullText FullText_BOKU

** Sundermann, A; Oostenbrink, C Molecular dynamics simulations give insight into the conformational change, complex formation, and electron transfer pathway for cytochrome P450 reductase.

PROTEIN SCI. 2013; 22(9): 1183-1195. WoS FullText FullText_BOKU

** Zou, CJ; Larisika, M; Nagy, G; Srajer, J; Oostenbrink, C; Chen, XD; Knoll, W; Liedberg, B; Nowak, C Two-Dimensional Heterospectral Correlation Analysis of the Redox-Induced Conformational Transition in Cytochrome c Using Surface-Enhanced Raman and Infrared Absorption Spectroscopies on a Two-Layer Gold Surface.

J PHYS CHEM B. 2013; 117(33): 9606-9614. WoS FullText FullText_BOKU

Conference & Workshop proceedings, paper, abstract

Zamyatina, A.; Beyaert, R.; Kosma, P.; Hollaus, R.; Adanitsch, F.; Artner, D.; Ittig, S.; Jerala, R.; Oostenbrink, C.; Hofbauer, K. (2013): Synthetic glycophospholipids targeting TLR4 mediated immune signaling.
[17th European Carbohydrate Symposium, Tel Aviv, July 7-11, 2013]

In: Timor Baasov (Ed.), Book of Abstracts, 134

2012

Journal articles

** Bren, U; Oostenbrink, C; Cytochrome P450 3A4 inhibition by ketoconazole: tackling the problem of ligand cooperativity using molecular dynamics simulations and free-energy calculations..

J Chem Inf Model. 2012; 52(6):1573-1582 WoS PubMed FullText FullText_BOKU

** de Beer, SBA; Venkataraman, H; Geerke, DP; Qostenbrink, C; Vermeulen, NPE Free Energy Calculations Give Insight into the Stereoselective Hydroxylation of alpha-Ionones by Engineered Cytochrome P450 BM3 Mutants.

J CHEM INF MODEL. 2012; 52(8): 2139-2148. WoS PubMed FullText FullText_BOKU

** de Ruiter, A; Oostenbrink, C Efficient and Accurate Free Energy Calculations on Trypsin Inhibitors.

J CHEM THEORY COMPUT. 2012; 8(10): 3686-3695. WoS FullText FullText_BOKU

** 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

** Hofbauer, S; Bellei, M; Sündermann, A; Pirker, KF; Hagmüller, A; Mlynek, G; Kostan, J; Daims, H; Furtmüller, PG; Djinović-Carugo, K; Oostenbrink, C; Battistuzzi, G; Obinger, C; Redox thermodynamics of high-spin and low-spin forms of chlorite dismutases with diverse subunit and oligomeric structures..

Biochemistry. 2012; 51(47):9501-9512 WoS PubMed PUBMED Central FullText FullText_BOKU

** Lai, B; Oostenbrink, C Binding free energy, energy and entropy calculations using simple model systems.

THEOR CHEM ACC. 2012; 131(10): WoS FullText FullText_BOKU

** Nagy, G; Oostenbrink, C Rationalization of stereospecific binding of propranolol to cytochrome P450 2D6 by free energy calculations.

EUR BIOPHYS J BIOPHY. 2012; 41(12): 1065-1076. WoS FullText FullText_BOKU

** Oostenbrink, C; de Ruiter, A; Hritz, J; Vermeulen, N; Malleability and versatility of cytochrome P450 active sites studied by molecular simulations..

Curr Drug Metab. 2012; 13(2):190-196 WoS PubMed

** Reif, MM; Hunenberger, PH; Oostenbrink, C New Interaction Parameters for Charged Amino Acid Side Chains in the GROMOS Force Field.

J CHEM THEORY COMPUT. 2012; 8(10): 3705-3723. WoS FullText FullText_BOKU

** Reif, MM; Mach, L; Oostenbrink, C Molecular Insight into Propeptide-Protein Interactions in Cathepsins L and O.

BIOCHEMISTRY-US. 2012; 51(43): 8636-8653. WoS FullText FullText_BOKU

** Steiner, D; Oostenbrink, C; van Gunsteren, WF Calculation of the relative free energy of oxidation of azurin at pH 5 and pH 9.

J COMPUT CHEM. 2012; 33(17): 1467-1477. WoS PubMed FullText FullText_BOKU

Conference & Workshop proceedings, paper, abstract

Hofbauer, S. Bellei, M. Sündermann, A. Kostan, J. Daims, H. Djinović-Carugo, K. Oostenbrink, C. Furtmüller, P.G. Battistuzzi, G. & Obinger, C. (2012): Redox theromdynamics of diverse chlorite dismutases. [Poster]
[Oxizymes, Marseilles, 16.-19. Sept. 2012]

In: Thierry Tron & Anne Lomascolo, Oxizymes, P39

Chapter in collected volumes

C. Oostenbrink (2012): Free energy calculations from one-step perturbations.

In: R.Baron (Ed.), Computational Drug Discovery and Design; Humana Press, New York; ISBN 987-1-61779-464-3

2011

Journal articles

** De Beer, SBA; Glattli, A; Hutzler, J; Vermeulen, NPE; Oostenbrink, C Molecular Dynamics Simulations and Free Energy Calculations on the Enzyme 4-Hydroxyphenylpyruvate Dioxygenase.

J COMPUT CHEM. 2011; 32(10): 2160-2169. WoS FullText FullText_BOKU

** de Ruiter, A; Mader, A; Kunert, R; Oostenbrink, C Molecular Simulations to Rationalize Humanized Ab2/3H6 Activity.

AUST J CHEM. 2011; 64(7): 900-909. WoS FullText FullText_BOKU

** de Ruiter, A; Oostenbrink, C; Free energy calculations of protein-ligand interactions..

Curr Opin Chem Biol. 2011; 15(4):547-552 WoS PubMed FullText FullText_BOKU

** Eichenberger, AP; Allison, JR; Dolenc, J; Geerke, DP; Horta, BAC; Meier, K; Oostenbrink, C; Schmid, N; Steiner, D; Wang, DQ; van Gunsteren, WF GROMOS plus plus Software for the Analysis of Biomolecular Simulation Trajectories.

J CHEM THEORY COMPUT. 2011; 7(10): 3379-3390. WoS FullText FullText_BOKU

** Lange, JH; Venhorst, J; van Dongen, MJ; Frankena, J; Bassissi, F; de Bruin, NM; den Besten, C; de Beer, SB; Oostenbrink, C; Markova, N; Kruse, CG Biophysical and physicochemical methods differentiate highly ligand-efficient human D-amino acid oxidase inhibitors..

Eur J Med Chem. 2011; 46(10):4808-4819 WoS PubMed FullText FullText_BOKU

** Malde, AK; Zuo, L; Breeze, M; Stroet, M; Poger, D; Nair, PC; Oostenbrink, C; Mark, AE An Automated Force Field Topology Builder (ATB) and Repository: Version 1.0.

J CHEM THEORY COMPUT. 2011; 7(12): 4026-4037. WoS FullText FullText_BOKU

** Riniker, S; Christ, CD; Hansen, HS; Hünenberger, PH; Oostenbrink, C; Steiner, D; van Gunsteren, WF Calculation of Relative Free Energies for Ligand-Protein Binding, Solvation, and Conformational Transitions Using the GROMOS Software..

J Phys Chem B. 2011; 115(46):13570-13577 WoS PubMed FullText FullText_BOKU

** Steiner, D; Oostenbrink, C; Diederich, F; Zurcher, M; van Gunsteren, WF Calculation of Binding Free Energies of Inhibitors to Plasmepsin II.

J COMPUT CHEM. 2011; 32(9): 1801-1812. WoS PubMed

** Vasanthanathan, P; Lastdrager, J; Oostenbrink, C; Commandeur, JNM; Vermeulen, NPE; Jorgensen, FS; Olsen, L Identification of CYP1A2 ligands by structure-based and ligand-based virtual screening.

MEDCHEMCOMM. 2011; 2(9): 853-859. WoS FullText FullText_BOKU

Conference & Workshop proceedings, paper, abstract

** Klepsch, F; Vosmeer, CR; Geerke, DP; Oostenbrink, C; Ecker, GF Insights into the binding mode of propafenone type P-glycoprotein inhibitors.
[241st National Meeting and Exposition of the American-Chemical-Society (ACS), Anaheim, CA, MAR 27-31, 2011]

ABSTR PAP AM CHEM S. 2011; 241: WoS

2010

Journal articles

** de Beer, SB; Vermeulen, NP; Oostenbrink, C The role of water molecules in computational drug design..

Curr Top Med Chem. 2010; 10(1):55-66 WoS PubMed

** Hritz, J; Lappchen, T; Oostenbrink, C Calculations of binding affinity between C8-substituted GTP analogs and the bacterial cell-division protein FtsZ.

EUR BIOPHYS J BIOPHYS LETT. 2010; 39(12): 1573-1580. WoS FullText FullText_BOKU

** Santos, R; Hritz, J; Oostenbrink, C Role of water in molecular docking simulations of cytochrome P450 2D6..

J Chem Inf Model. 2010; 50(1):146-154 WoS PubMed FullText FullText_BOKU

** Stjernschantz, E; Oostenbrink, C Improved Ligand-Protein Binding Affinity Predictions Using Multiple Binding Modes.

BIOPHYS J. 2010; 98(11): 2682-2691. WoS PubMed PUBMED Central FullText FullText_BOKU

** Stjernschantz, E; Reinen, J; Meinl, W; George, BJ; Glatt, H; Vermeulen, NP; Oostenbrink, C Comparison of murine and human estrogen sulfotransferase inhibition in vitro and in silico-Implications for differences in activity, subunit dimerization and substrate inhibition..

Mol Cell Endocrinol. 2010; 317(1-2):127-140 WoS PubMed FullText FullText_BOKU

** Vasanthanathan, P; Olsen, L; Jorgensen, FS; Vermeulen, NPE; Oostenbrink, C Computational Prediction of Binding Affinity for CYP1A2-Ligand Complexes Using Empirical Free Energy Calculations.

DRUG METAB DISPOSITION. 2010; 38(8): 1347-1354. WoS FullText FullText_BOKU

** Venäläinen, T; Molnár, F; Oostenbrink, C; Carlberg, C; Peräkylä, M Molecular mechanism of allosteric communication in the human PPARalpha-RXRalpha heterodimer..

Proteins. 2010; 78(4):873-887 WoS PubMed FullText FullText_BOKU

2009

** Hritz, J; Oostenbrink, C Efficient free energy calculations for compounds with multiple stable conformations separated by high energy barriers..

J Phys Chem B. 2009; 113(38):12711-12720 WoS PubMed FullText FullText_BOKU

** Oostenbrink, C Efficient free energy calculations on small molecule host-guest systems - a combined linear interaction energy/one-step perturbation approach..

J Comput Chem. 2009; 30(2):212-221 WoS PubMed FullText FullText_BOKU

** Rydberg, P; Vasanthanathan, P; Oostenbrink, C; Olsen, L Fast prediction of cytochrome P450 mediated drug metabolism..

ChemMedChem. 2009; 4(12):2070-2079 WoS PubMed FullText FullText_BOKU

** Vasanthanathan, P; Hritz, J; Taboureau, O; Olsen, L; Jørgensen, FS; Vermeulen, NP; Oostenbrink, C Virtual screening and prediction of site of metabolism for cytochrome P450 1A2 ligands..

J Chem Inf Model. 2009; 49(1):43-52 WoS PubMed FullText FullText_BOKU

** Vasanthanathan, P; Taboureau, O; Oostenbrink, C; Vermeulen, NP; Olsen, L; Jørgensen, FS Classification of cytochrome P450 1A2 inhibitors and noninhibitors by machine learning techniques..

Drug Metab Dispos. 2009; 37(3):658-664 WoS PubMed 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

2008

** Hritz, J; de Ruiter, A; Oostenbrink, C Impact of plasticity and flexibility on docking results for cytochrome P450 2D6: a combined approach of molecular dynamics and ligand docking..

J Med Chem. 2008; 51(23):7469-7477 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

** 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

** Stjernschantz, E; Vermeulen, NP; Oostenbrink, C Computational prediction of drug binding and rationalisation of selectivity towards cytochromes P450..

Expert Opin Drug Metab Toxicol. 2008; 4(5):513-527 WoS PubMed FullText FullText_BOKU

Conference & Workshop proceedings, paper, abstract

** Vasanthanathan, P; Taboureau, O; Oostenbrink, C; Vermeulen, NPE; Olsen, L; Jorgensen, FS CLASSIFICATION OF CYTOCHROME P450 1A2 SUBSTRATES AND NON-SUBSTRATES BY MACHINE LEARNING TECHNIQUES AND BINARY QSAR.

DRUG METAB REV. 2008; 40: 60 WoS

2007

Journal articles

** de Graaf, C; Oostenbrink, C; Keizers, PH; van Vugt-Lussenburg, BM; Commandeur, JN; Vermeulen, NP Free energies of binding of R- and S-propranolol to wild-type and F483A mutant cytochrome P450 2D6 from molecular dynamics simulations..

Eur Biophys J. 2007; 36(6):589-599 WoS PubMed PUBMED Central 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

** Hritz, J; Oostenbrink, C Optimization of replica exchange molecular dynamics by fast mimicking..

J Chem Phys. 2007; 127(20):204104-204104 WoS PubMed FullText FullText_BOKU

** Keller, B; Christen, M; Oostenbrink, C; van Gunsteren, WF On using oscillating time-dependent restraints in MD simulation..

J Biomol NMR. 2007; 37(1):1-14 WoS PubMed 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

2006

** 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

** Oostenbrink, C; van Gunsteren, WF Calculating zeros: Non-equilibrium free energy calculations.

CHEM PHYS. 2006; 323(1): 102-108. WoS FullText FullText_BOKU

** Stjernschantz, E; Marelius, J; Medina, C; Jacobsson, M; Vermeulen, NP; Oostenbrink, C Are automated molecular dynamics simulations and binding free energy calculations realistic tools in lead optimization? An evaluation of the linear interaction energy (LIE) method..

J Chem Inf Model. 2006; 46(5):1972-1983 WoS PubMed 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

Conference & Workshop proceedings, paper, abstract

** Vermeulen, NPE; Oostenbrink, BC; Commandeur, JNM Drug binding and metabolism by cytochromes P450: Virtual and in vitro prediction and screening.

ACTA PHARMACOL SIN. 2006; 27: 449-450. WoS

2005

Journal articles

** 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

** Dolenc, J; Oostenbrink, C; Koller, J; van Gunsteren, WF Molecular dynamics simulations and free energy calculations of netropsin and distamycin binding to an AAAAA DNA binding site..

Nucleic Acids Res. 2005; 33(2):725-733 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; Juchli, D; van Gunsteren, WF Amine hydration: a united-atom force-field solution..

Chemphyschem. 2005; 6(9):1800-1804 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 Efficient calculation of many stacking and pairing free energies in DNA from a few molecular dynamics simulations..

Chemistry. 2005; 11(15):4340-4348 WoS PubMed FullText FullText_BOKU

** Oostenbrink, C; van Gunsteren, WF Methane clustering in explicit water: effect of urea on hydrophobic interactions..

Phys Chem Chem Phys. 2005; 7(1):53-58 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

** Soares, TA; Hünenberger, PH; Kastenholz, MA; Kräutler, V; Lenz, T; Lins, RD; Oostenbrink, C; van Gunsteren, WF An improved nucleic acid parameter set for the GROMOS force field..

J Comput Chem. 2005; 26(7):725-737 WoS PubMed 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

** Zhou, Y; Oostenbrink, C; Van Gunsteren, WF; Hagen, WR; De Leeuw, SW; Jongejan, JA Relative stability of homochiral and heterochiral dialanine peptides. Effects of perturbation pathways and force-field parameters on free energy calculations.

MOL PHYS. 2005; 103(14): 1961-1969. WoS FullText FullText_BOKU

Conference & Workshop proceedings, paper, abstract

** Vermeulen, NPE; De Graaf, C; Feenstra, AF; Oostenbrink, BC Automated docking and virtual screening of substrates of cytochromes P450.

DRUG METAB REV. 2005; 37: 28 WoS

** Zhou, Y; Oostenbrink, C; Jongejan, AA; van Gunsteren, WF; Hagen, WR; de Leeuw, SR The relative stability of homochiral and heterochiral alanine dipeptides. Effects of perturbation pathways and force-field parameters on free energy calculations.

FEBS J. 2005; 272: 397-397. WoS

2004

Journal articles

** Chandrasekhar, I; Oostenbrink, C; van Gunsteren, WF Simulating the physiological phase of hydrated DPPC bilayers: The ester moiety.

SOFT MATER. 2004; 2(1): 27-45. WoS FullText FullText_BOKU

** Geerke, DP; Oostenbrink, C; van der Vegt, NFA; van Gunsteren, WF An effective force field for molecular dynamics simulations of dimethyl sulfoxide and dimethyl sulfoxide-water mixtures.

J PHYS CHEM B. 2004; 108(4): 1436-1445. WoS FullText FullText_BOKU

** Glattli, A; Oostenbrink, C; Daura, X; Geerke, DP; Yu, HB; van Gunsteren, WF On the transferability of the SPCAL water model to biomolecular simulation.

BRAZ J PHYS. 2004; 34(1): 116-125. WoS

** 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

** Oostenbrink, C; Villa, A; Mark, AE; van Gunsteren, WF A biomolecular force field based on the free enthalpy of hydration and solvation: the GROMOS force-field parameter sets 53A5 and 53A6..

J Comput Chem. 2004; 25(13):1656-1676 WoS PubMed FullText FullText_BOKU

** Peter, C; Oostenbrink, C; van Dorp, A; van Gunsteren, WF Estimating entropies from molecular dynamics simulations..

J Chem Phys. 2004; 120(6):2652-2661 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

2003

** 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

** Oostenbrink, C; van Gunsteren, WF Single-step perturbations to calculate free energy differences from unphysical reference states: limits on size, flexibility, and character..

J Comput Chem. 2003; 24(14):1730-1739 WoS PubMed FullText FullText_BOKU

2002

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

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

** Osinga, VP; Oostenbrink, BC; van Lenthe, E; Guerra, CF; Baerends, EJ A least squares multicenter approach to continuum wave functions.

CHEM PHYS. 2002; 284(3): 565-574. WoS

2001

** Oostenbrink, BC; Pitera, JW; van Lipzig, MMH; Meerman, JHN; van Gunsteren, WF Simulations of the estrogen receptor ligand-binding domain: Affinity of natural ligands and xenoestrogens. (vol 43, pg 4599, 2000).

J MED CHEM. 2001; 44(7): 1124-1124. WoS

** van Gunsteren, W; Bakowies, D; Burgi, R; Chandrasekhar, I; Christen, M; Daura, X; Gee, P; Glattli, A; Hansson, T; Oostenbrink, C; Peter, C; Pitera, J; Schuler, L; Soares, T; Yu, HB Molecular dynamics simulation of biomolecular systems.

CHIMIA. 2001; 55(10): 856-860. WoS

2000

** 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

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