• Atomic picture of ligand migration in toluene 4-monooxygenase 

      Hosseini, Ali; Brouk, Moran; Lucas, Fatima; Glaser, Fabian; Fishman, Ayelet; Guallar, Víctor (ACS Publications, 2014-05-04)
      Article
      Accés obert
      Computational modeling combined with mutational and activity assays was used to underline the substrate migration pathways in toluene 4-monooxygenase, a member of the important family of bacterial multicomponent monooxygenases ...
    • Computational Prediction of HIV-1 Resistance to Protease Inhibitors 

      Hosseini, Ali; Alibés, Andreu; Noguera-Julian, Marc; Gil, Victor; Paredes, Roger; Soliva, Robert; Orozco, Modesto; Guallar, Víctor (American Chemical Society, 2016-04-15)
      Article
      Accés obert
      Development of mutations in HIV-1 PR hinders the activity of antiretroviral drugs, forcing changes in drug prescription. Most resistance assessments used to date rely on expert-based rules on predefined sets of stereotypical ...
    • Ligand binding mechanism in steroid receptors; from conserved plasticity to differential evolutionary constraints 

      Edman, Karl; Hosseini, Ali; Bjursell, Magnus K.; Aagaard, Anna; Wissler, Lisa; Gunnarsson, Anders; Kaminski, Tim; Köhler, Christian; Bäckström, Stefan; Jensen, Tina J.; Cavallin, Anders; Karlsson, Ulla; Nilsson, Ewa; Lecina, Daniel; Takahashi, Ryoji; Grebner, Christoph; Geschwindner, Stefan; Lepistö, Matti; Hogner, Anders C.; Guallar, Víctor (Elsevier, 2015-12-01)
      Article
      Accés obert
      Steroid receptor drugs have been available for more than half a century, but details 24 of the ligand binding mechanism has remained elusive. We solved X-ray structures of 25 the glucocorticoid and mineralocorticoid receptors ...