Browsing by Author "Luque, F. Javier"
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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 AccessBiological 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 AccessDetermining 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 AccessCytoglobin (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 ...