Browsing by Author "Luque, F. Javier"

Now showing items 1-3 of 3

    • Cation–π–cation interactions in structural biology 

      Pinheiro, Silvana; Soteras, Ignacio; Gelpí, Josep Lluís; Dehez, François; Chipot, Christophe; Luque, F. Javier; Curutchet, Carles (Barcelona Supercomputing Center, 2015-05-05)
      Conference report
      Open Access
      Biological structures are stabilized by a variety of noncovalent interactions, such as hydrogen bonds, π –stacking, salt bridges or hydrophobic interactions. Besides hydrogen bonds and π– stacking, cation–π interactions ...

    • Conformational landscape of small ligands: a multilevel strategy to determine the conformational penalty of bioactive ligands 

      Viayna, Antonio; Juárez-Jiménez, Jordi; Barril, Xavier; Luque, F. Javier (Barcelona Supercomputing Center, 2015-05-05)
      Conference report
      Open Access
      Determining the conformational penalty required for adopting the bioactive conformation is still a challenging question in drug design, because a small uncertainty in this free energy component can lead to significant ...

    • Influence of temperature on the topological features of inner cavities in cytoglobin 

      Seira, Constantí; Luque, F. Javier; Bidon-Chanal, Axel (Barcelona Supercomputing Center, 2015-05-05)
      Conference report
      Open Access
      Cytoglobin (Cygb) is a novel member of the globin family in man, but there is no clear evidence about its biological function. Cygb exhibits a highly complex ligand rebinding kinetics, which agrees with the structural ...