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 ...