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ArticlesPeer ReviewedFull Text
Umbrella Refinement of Ensembles-An Alternative View of Ensemble Optimization
Author / Creator:Stöckelmaier, Johannes ; Capraz, Tümay ; Oostenbrink, Chris
Publisher:Switzerland: MDPI AG
Journal title:Molecules (Basel, Switzerland), 2025-06, Vol.30 (11), p.2449
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Molecular dynamics of the immune checkpoint programmed cell death protein I, PD-1: conformational changes of the BC-loop upon binding of the ligand PD-L1 and the monoclonal antibody nivolumab
Author / Creator:Roither, Bernhard ; Oostenbrink, Chris ; Schreiner, Wolfgang
Publisher:England: BioMed Central Ltd
Journal title:BMC bioinformatics, 2020-12, Vol.21 (S17), p.557-557, Article 557
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ArticlesPeer ReviewedFull Text
A Systematic Framework for Molecular Dynamics Simulations of Protein Post-Translational Modifications
Author / Creator:Petrov, Drazen ; Margreitter, Christian ; Grandits, Melanie ; Oostenbrink, Chris ; Zagrovic, Bojan
Publisher:United States: Public Library of Science
Journal title:PLoS computational biology, 2013-07, Vol.9 (7), p.e1003154-e1003154
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ArticlesPeer ReviewedFull Text
Exploring the binding pathways of the 14-3-3ζ protein: Structural and free-energy profiles revealed by Hamiltonian replica exchange molecular dynamics with distancefield distance restraints
Author / Creator:Nagy, Gabor ; Oostenbrink, Chris ; Hritz, Jozef
Publisher:United States: Public Library of Science
Journal title:PloS one, 2017-07, Vol.12 (7), p.e0180633-e0180633
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ArticlesPeer ReviewedFull Text
Exploring genetic suppression interactions on a global scale
Author / Creator:van Leeuwen, Jolanda ; Pons, Carles ; Mellor, Joseph C. ; Yamaguchi, Takafumi N. ; Friesen, Helena ; Koschwanez, John ; Ušaj, Mojca Mattiazzi ; Pechlaner, Maria ; Takar, Mehmet ; Ušaj, Matej ; VanderSluis, Benjamin ; Andrusiak, Kerry ; Bansal, Pritpal ; Baryshnikova, Anastasia ; Boone, Claire E. ; Cao, Jessica ; Cote, Atina ; Gebbia, Marinella ; Horecka, Gene ; Horecka, Ira ; Kuzmin, Elena ; Legro, Nicole ; Liang, Wendy ; van Lieshout, Natascha ; McNee, Margaret ; San Luis, Bryan-Joseph ; Shaeri, Fatemeh ; Shuteriqi, Ermira ; Sun, Song ; Yang, Lu ; Youn, Ji-Young ; Yuen, Michael ; Costanzo, Michael ; Gingras, Anne-Claude ; Aloy, Patrick ; Oostenbrink, Chris ; Murray, Andrew ; Graham, Todd R. ; Myers, Chad L. ; Andrews, Brenda J. ; Roth, Frederick P. ; Boone, Charles
Publisher:United States: American Association for the Advancement of Science
Journal title:Science (American Association for the Advancement of Science), 2016-11, Vol.354 (6312), p.599-599
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ArticlesPeer ReviewedFull Text
ACE2 is the critical in vivo receptor for SARS-CoV-2 in a novel COVID-19 mouse model with TNF- and IFNγ-driven immunopathology
Author / Creator:Gawish, Riem ; Starkl, Philipp ; Pimenov, Lisabeth ; Hladik, Anastasiya ; Lakovits, Karin ; Oberndorfer, Felicitas ; Cronin, Shane JF ; Ohradanova-Repic, Anna ; Wirnsberger, Gerald ; Agerer, Benedikt ; Endler, Lukas ; Capraz, Tümay ; Perthold, Jan W ; Cikes, Domagoj ; Koglgruber, Rubina ; Hagelkruys, Astrid ; Montserrat, Nuria ; Mirazimi, Ali ; Boon, Louis ; Stockinger, Hannes ; Bergthaler, Andreas ; Oostenbrink, Chris ; Penninger, Josef M ; Knapp, Sylvia
Publisher:England: eLife Sciences Publications Ltd
Journal title:eLife, 2022-01, Vol.11
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ArticlesPeer ReviewedFull Text
Clinical grade ACE2 as a universal agent to block SARS‐CoV‐2 variants
Author / Creator:Monteil, Vanessa ; Eaton, Brett ; Postnikova, Elena ; Murphy, Michael ; Braunsfeld, Benedict ; Crozier, Ian ; Kricek, Franz ; Niederhöfer, Janine ; Schwarzböck, Alice ; Breid, Helene ; Devignot, Stephanie ; Klingström, Jonas ; Thålin, Charlotte ; Kellner, Max J ; Christ, Wanda ; Havervall, Sebastian ; Mereiter, Stefan ; Knapp, Sylvia ; Sanchez Jimenez, Anna ; Bugajska‐Schretter, Agnes ; Dohnal, Alexander ; Ruf, Christine ; Gugenberger, Romana ; Hagelkruys, Astrid ; Montserrat, Nuria ; Kozieradzki, Ivona ; Hasan Ali, Omar ; Stadlmann, Johannes ; Holbrook, Michael R ; Schmaljohn, Connie ; Oostenbrink, Chris ; Shoemaker, Robert H ; Mirazimi, Ali ; Wirnsberger, Gerald ; Penninger, Josef M
Publisher:London: Nature Publishing Group UK
Journal title:EMBO molecular medicine, 2022-08, Vol.14 (8), p.e15230-n/a
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ArticlesPeer ReviewedFull Text
Exploring the Macroscopic Properties of Humic Substances Using Modeling and Molecular Simulations
Author / Creator:Escalona, Yerko ; Petrov, Drazen ; Galicia-Andrés, Edgar ; Oostenbrink, Chris
Publisher:Basel: MDPI AG
Journal title:Agronomy (Basel), 2023-04, Vol.13 (4), p.1044
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ArticlesPeer ReviewedFull Text
Molecular modelling and site-directed mutagenesis provide insight into saccharide pyruvylation by the Paenibacillus alvei CsaB enzyme
Author / Creator:Stefanović, Cordula ; Hager-Mair, Fiona F. ; Breslmayr, Erik ; López-Guzmán, Arturo ; Lim, Charlie ; Blaukopf, Markus ; Kosma, Paul ; Oostenbrink, Chris ; Ludwig, Roland ; Schäffer, Christina
Publisher:London: Nature Publishing Group UK
Journal title:Scientific reports, 2023-08, Vol.13 (1), p.13394-13, Article 13394
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ArticlesPeer ReviewedFull Text
Expression and glycoengineering of functionally active heteromultimeric IgM in plants
Author / Creator:Loos, Andreas ; Gruber, Clemens ; Altmann, Friedrich ; Mehofer, Ulrich ; Hensel, Frank ; Grandits, Melanie ; Oostenbrink, Chris ; Stadlmayr, Gerhard ; Furtmüller, Paul G. ; Steinkellner, Herta
Publisher:United States: National Academy of Sciences
Journal title:Proceedings of the National Academy of Sciences - PNAS, 2014-04, Vol.111 (17), p.6263-6268
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ArticlesPeer ReviewedFull Text
Calculation of Relative Binding Free Energy in the Water-Filled Active Site of Oligopeptide-Binding Protein A
Author / Creator:Maurer, Manuela ; De Beer, Stephanie ; Oostenbrink, Chris
Publisher:Switzerland: MDPI
Journal title:Molecules (Basel, Switzerland), 2016-04, Vol.21 (4), p.499-499
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ArticlesPeer ReviewedFull Text
Production of Circularly Permuted Caspase-2 for Affinity Fusion-Tag Removal: Cloning, Expression in Escherichia coli, Purification, and Characterization
Author / Creator:Cserjan-Puschmann, Monika ; Lingg, Nico ; Engele, Petra ; Kröß, Christina ; Loibl, Julian ; Fischer, Andreas ; Bacher, Florian ; Frank, Anna-Carina ; Öhlknecht, Christoph ; Brocard, Cécile ; Oostenbrink, Chris ; Berkemeyer, Matthias ; Schneider, Rainer ; Striedner, Gerald ; Jungbauer, Alois
Publisher:Switzerland: MDPI AG
Journal title:Biomolecules (Basel, Switzerland), 2020-11, Vol.10 (12), p.1592
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ArticlesPeer ReviewedFull Text
CYP 2D6 Binding Affinity Predictions Using Multiple Ligand and Protein Conformations
Author / Creator:Perić-Hassler, Lovorka ; Stjernschantz, Eva ; Oostenbrink, Chris ; Geerke, Daan
Publisher:Switzerland: MDPI AG
Journal title:International journal of molecular sciences, 2013-12, Vol.14 (12), p.24514-24530
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ArticlesPeer ReviewedFull Text
Inhibition of the Peroxygenase Lytic Polysaccharide Monooxygenase by Carboxylic Acids and Amino Acids
Author / Creator:Breslmayr, Erik ; Poliak, Peter ; Požgajčić, Alen ; Schindler, Roman ; Kracher, Daniel ; Oostenbrink, Chris ; Ludwig, Roland
Publisher:Switzerland: MDPI AG
Journal title:Antioxidants, 2022-05, Vol.11 (6), p.1096
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ArticlesFull Text
A fast and sensitive activity assay for lytic polysaccharide monooxygenase
Author / Creator:Breslmayr, Erik ; Hanžek, Marija ; Hanrahan, Aoife ; Leitner, Christian ; Kittl, Roman ; Šantek, Božidar ; Oostenbrink, Chris ; Ludwig, Roland
Publisher:England: BioMed Central
Journal title:Biotechnology for biofuels, 2018-03, Vol.11 (1), p.79-79, Article 79
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ArticlesPeer ReviewedFull Text
Free Energies of Ligand Binding for Structurally Diverse Compounds
Author / Creator:Oostenbrink, Chris ; van Gunsteren, Wilfred F. ; Berne, Bruce J.
Publisher:United States: National Academy of Sciences
Journal title:Proceedings of the National Academy of Sciences - PNAS, 2005-05, Vol.102 (19), p.6750-6754
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Structure-guided glyco-engineering of ACE2 for improved potency as soluble SARS-CoV-2 decoy receptor
Author / Creator:Capraz, Tümay ; Kienzl, Nikolaus F ; Laurent, Elisabeth ; Perthold, Jan W ; Föderl-Höbenreich, Esther ; Grünwald-Gruber, Clemens ; Maresch, Daniel ; Monteil, Vanessa ; Niederhöfer, Janine ; Wirnsberger, Gerald ; Mirazimi, Ali ; Zatloukal, Kurt ; Mach, Lukas ; Penninger, Josef M ; Oostenbrink, Chris ; Stadlmann, Johannes
Publisher:England: eLife Sciences Publications Ltd
Journal title:eLife, 2021-12, Vol.10
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ArticlesPeer ReviewedFull Text
Design of a colicin E7 based chimeric zinc-finger nuclease
Author / Creator:Németh, Eszter ; Schilli, Gabriella K. ; Nagy, Gábor ; Hasenhindl, Christoph ; Gyurcsik, Béla ; Oostenbrink, Chris
Publisher:Cham: Springer International Publishing
Journal title:Journal of computer-aided molecular design, 2014-08, Vol.28 (8), p.841-850
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ArticlesPeer ReviewedFull Text
Pyranose Dehydrogenase Ligand Promiscuity: A Generalized Approach to Simulate Monosaccharide Solvation, Binding, and Product Formation
Author / Creator:Graf, Michael M. H. ; Zhixiong, Lin ; Bren, Urban ; Haltrich, Dietmar ; van Gunsteren, Wilfred F. ; Oostenbrink, Chris
Publisher:United States: Public Library of Science
Journal title:PLoS computational biology, 2014-12, Vol.10 (12), p.e1003995-e1003995
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ArticlesFull Text
Improved spectrophotometric assay for lytic polysaccharide monooxygenase
Author / Creator:Breslmayr, Erik ; Daly, Sarah ; Požgajčić, Alen ; Chang, Hucheng ; Rezić, Tonči ; Oostenbrink, Chris ; Ludwig, Roland
Publisher:England: BioMed Central Ltd
Journal title:Biotechnology for biofuels, 2019-12, Vol.12 (1), p.283-283, Article 283
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Showing 1 to 20 of 55 results

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Umbrella Refinement of Ensembles-An Alternative View of Ensemble Optimization

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Molecular dynamics of the immune checkpoint programmed cell death protein I, PD-1: conformational changes of the BC-loop upon binding of the ligand PD-L1 and the monoclonal antibody nivolumab

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A Systematic Framework for Molecular Dynamics Simulations of Protein Post-Translational Modifications

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Exploring the binding pathways of the 14-3-3ζ protein: Structural and free-energy profiles revealed by Hamiltonian replica exchange molecular dynamics with distancefield distance restraints

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Exploring genetic suppression interactions on a global scale

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ACE2 is the critical in vivo receptor for SARS-CoV-2 in a novel COVID-19 mouse model with TNF- and IFNγ-driven immunopathology

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Clinical grade ACE2 as a universal agent to block SARS‐CoV‐2 variants

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Exploring the Macroscopic Properties of Humic Substances Using Modeling and Molecular Simulations

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Molecular modelling and site-directed mutagenesis provide insight into saccharide pyruvylation by the Paenibacillus alvei CsaB enzyme

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Expression and glycoengineering of functionally active heteromultimeric IgM in plants

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Calculation of Relative Binding Free Energy in the Water-Filled Active Site of Oligopeptide-Binding Protein A

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Production of Circularly Permuted Caspase-2 for Affinity Fusion-Tag Removal: Cloning, Expression in Escherichia coli, Purification, and Characterization

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CYP 2D6 Binding Affinity Predictions Using Multiple Ligand and Protein Conformations

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Inhibition of the Peroxygenase Lytic Polysaccharide Monooxygenase by Carboxylic Acids and Amino Acids

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A fast and sensitive activity assay for lytic polysaccharide monooxygenase

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Free Energies of Ligand Binding for Structurally Diverse Compounds

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Structure-guided glyco-engineering of ACE2 for improved potency as soluble SARS-CoV-2 decoy receptor

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Design of a colicin E7 based chimeric zinc-finger nuclease

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Pyranose Dehydrogenase Ligand Promiscuity: A Generalized Approach to Simulate Monosaccharide Solvation, Binding, and Product Formation

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Improved spectrophotometric assay for lytic polysaccharide monooxygenase

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