Peptide–polymer ligands for a tandem WW-domain, an adaptive multivalent protein–protein interaction: lessons on the thermodynamic fitness of flexible ligands

por Koschek, Katharina, Durmaz, Vedat, Krylova, Oxana, Wieczorek, Marek, Gupta, Shilpi, Richter, Martin, Bujotzek, Alexander, Fischer, Christina, Haag, Rainer, Freund, Christian, Weber, Marcus, Rademann, Jörg
Publicado 2015

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

por 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.
Publicado 2022

Optimizing variant-specific therapeutic SARS-CoV-2 decoys using deep-learning-guided molecular dynamics simulations

por 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.
Publicado 2023

A multi-pronged approach targeting SARS-CoV-2 proteins using ultra-large virtual screening

por 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
Publicado 2020

A multi-pronged approach targeting SARS-CoV-2 proteins using ultra-large virtual screening

por 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
Publicado 2021