• Enhancing backbone sampling in Monte Carlo simulations using Internal Coordinates Normal Mode Analysis 

      Gil, Victor A.; Lecina, Daniel; Grebner, Christoph; Guallar, Victor (Elsevier, 2016-07-04)
      Article
      Accés obert
      Normal mode methods are becoming a popular alternative to sample the conformational landscape of proteins. In this study, we describe the implementation of an internal coordinate normal mode analysis method and its application ...
    • Exploring Binding Mechanisms in Nuclear Hormone Receptors by Monte Carlo and X-ray-derived Motions 

      Grebner, Christoph; Lecina, Daniel; Gil, Victor; Ulander, Johan; Hansson, Pia; Dellsen, Anita; Tyrchan, Christian; Edman, Karl; Hogner, Anders; Guallar, Victor (Biophysical Society, 2017-03-28)
      Article
      Accés obert
      In this study, we performed an extensive exploration of the ligand entry mechanism for members of the steroid nuclear hormone receptor family (androgen receptor, estrogen receptor α, glucocorticoid receptor, mineralocorticoid ...
    • 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 ...