Structural bioinformatics analysis of SARS-CoV-2 variants reveals higher hACE2 receptor binding affinity for Omicron B.1.1.529 spike RBD compared to wild type reference
Durmaz, Vedat, Köchl, Katharina, Krassnigg, Andreas, Parigger, Lena, Hetmann, Michael, Singh, Amit, Nutz, Daniel, Korsunsky, Alexander, Kahler, Ursula, König, Centina, Chang, Lee, Krebs, Marius, Bassetto, Riccardo, Pavkov-Keller, Tea, Resch, Verena, Gruber, Karl, Steinkellner, Georg, Gruber, Christian C
Published in Scientific reports (25.08.2022)
Published in Scientific reports (25.08.2022)
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Journal Article
Optimizing variant-specific therapeutic SARS-CoV-2 decoys using deep-learning-guided molecular dynamics simulations
Köchl, Katharina, Schopper, Tobias, Durmaz, Vedat, Parigger, Lena, Singh, Amit, Krassnigg, Andreas, Cespugli, Marco, Wu, Wei, Yang, Xiaoli, Zhang, Yanchong, Wang, Welson Wen-Shang, Selluski, Crystal, Zhao, Tiehan, Zhang, Xin, Bai, Caihong, Lin, Leon, Hu, Yuxiang, Xie, Zhiwei, Zhang, Zaihui, Yan, Jun, Zatloukal, Kurt, Gruber, Karl, Steinkellner, Georg, Gruber, Christian C
Published in Scientific reports (14.01.2023)
Published in Scientific reports (14.01.2023)
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Journal Article
A multi-pronged approach targeting SARS-CoV-2 proteins using ultra-large virtual screening
Gorgulla, Christoph, Padmanabha Das, Krishna M., Leigh, Kendra E., Cespugli, Marco, Fischer, Patrick D., Wang, Zi-Fu, Tesseyre, Guilhem, Pandita, Shreya, Shnapir, Alec, Calderaio, Anthony, Gechev, Minko, Rose, Alexander, Lewis, Noam, Hutcheson, Colin, Yaffe, Erez, Luxenburg, Roni, Herce, Henry D., Durmaz, Vedat, Halazonetis, Thanos D., Fackeldey, Konstantin, Patten, J.J., Chuprina, Alexander, Dziuba, Igor, Plekhova, Alla, Moroz, Yurii, Radchenko, Dmytro, Tarkhanova, Olga, Yavnyuk, Irina, Gruber, Christian, Yust, Ryan, Payne, Dave, Näär, Anders M., Namchuk, Mark N., Davey, Robert A., Wagner, Gerhard, Kinney, Jamie, Arthanari, Haribabu
Published in iScience (19.02.2021)
Published in iScience (19.02.2021)
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Peptide-polymer ligands for a tandem WW-domain, an adaptive multivalent protein-protein interaction: lessons on the thermodynamic fitness of flexible ligands
Koschek, Katharina, Durmaz, Vedat, Krylova, Oxana, Wieczorek, Marek, Gupta, Shilpi, Richter, Martin, Bujotzek, Alexander, Fischer, Christina, Haag, Rainer, Freund, Christian, Weber, Marcus, Rademann, Jörg
Published in Beilstein journal of organic chemistry (18.05.2015)
Published in Beilstein journal of organic chemistry (18.05.2015)
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Investigation of the Ergopeptide Epimerization Process
Andrae, Karsten, Merkel, Stefan, Durmaz, Vedat, Fackeldey, Konstantin, Köppen, Robert, Weber, Marcus, Koch, Matthias
Published in Computation (01.09.2014)
Published in Computation (01.09.2014)
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Effects of carbamazepine and two of its metabolites on the non-biting midge Chironomus riparius in a sediment full life cycle toxicity test
Heye, Katharina, Becker, Dennis, Lütke Eversloh, Christian, Durmaz, Vedat, Ternes, Thomas A., Oetken, Matthias, Oehlmann, Jörg
Published in Water research (Oxford) (01.07.2016)
Published in Water research (Oxford) (01.07.2016)
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Photochemical trans-/cis-Isomerization and Quantitation of Zearalenone in Edible Oils
Köppen, Robert, Riedel, Juliane, Proske, Matthias, Drzymala, Sarah, Rasenko, Tatjana, Durmaz, Vedat, Weber, Marcus, Koch, Matthias
Published in Journal of agricultural and food chemistry (28.11.2012)
Published in Journal of agricultural and food chemistry (28.11.2012)
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How to simulate affinities for host–guest systems lacking binding mode information: application to the liquid chromatographic separation of hexabromocyclododecane stereoisomers
Durmaz, Vedat, Weber, Marcus, Becker, Roland
Published in Journal of molecular modeling (01.06.2012)
Published in Journal of molecular modeling (01.06.2012)
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Classical hybrid Monte-Carlo simulation of the interconversion of hexabromocyclododecane stereoisomers
Weber, Marcus, Becker, Roland, Durmaz, Vedat, Köppen, Robert
Published in Molecular simulation (01.06.2008)
Published in Molecular simulation (01.06.2008)
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Journal Article
A Multi-Pronged Approach Targeting SARS-CoV-2 Proteins Using Ultra-Large Virtual Screening
Gorgulla, Christoph, Padmanabha Das, Krishna M, Leigh, Kendra E, Cespugli, Marco, Fischer, Patrick D, Wang, Zi-Fu, Tesseyre, Guilhem, Pandita, Shreya, Shnapir, Alec, Calderaio, Anthony, Gechev, Minko, Rose, Alexander, Lewis, Noam, Hutcheson, Colin, Yaffe, Erez, Luxenburg, Roni, Herce, Henry D, Durmaz, Vedat, Halazonetis, Thanos D, Fackeldey, Konstantin, Patten, Justin J, Chuprina, Alexander, Dziuba, Igor, Plekhova, Alla, Moroz, Yurii, Radchenko, Dmytro, Tarkhanova, Olga, Yavnyuk, Irina, Gruber, Christian, Yust, Ryan, Payne, Dave, Näär, Anders M, Namchuk, Mark N, Davey, Robert A, Wagner, Gerhard, Kinney, Jamie, Arthanari, Haribabu
Published in ChemRxiv (24.07.2020)
Published in ChemRxiv (24.07.2020)
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Journal Article
PERFORMANCE-ENHANCED PROTEASE VARIANTS X
GRUBER, Christian, SHOHANA, Islam, VAN LIER, Margret, WIELAND, Susanne, STEINKELLNER, Georg, VEDAT, Durmaz, DEGERING, Christian
Year of Publication 22.02.2024
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Year of Publication 22.02.2024
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