Now showing items 1-11 of 11

    • A multistep docking and scoring protocol for congeneric series: Implementation on kinase DFG-out type II inhibitors 

      Granadino Roldán, José M.; Garzón Ruiz, Andrés; Pasamontes Funez, Ignacio; Tomás Belenguer, María Santos; Rubio Martínez, Jaime (2018-01-17)
      Article
      Open Access
      AIM:Rescoring of docking-binding poses can significantly improve molecular docking results. Our aim was to evaluate postprocessing docking protocols in order to determine the most suitable methodology for the study of the ...
    • A note on logical connectives with weak duality 

      Alsina Català, Claudi; Tomás Belenguer, María Santos (2015-03-31)
      Article
      Open Access
      We study the weak duality S(x, N(x)) = N(T (x, N(x))) where S is a continuous t-conorm, T is a continuous t-norm and N is a strong negation. We characterize completely the strict cases and show that in all other cases there ...
    • Assessment of the sampling performance of multiple-copy dynamics versus a unique trajectory 

      Pérez González, Juan Jesús; Tomás Belenguer, María Santos; Rubio Martínez, Jaime (2016-10-01)
      Article
      Restricted access - publisher's policy
      The goal of the present study is to ascertain the differential performance of a long molecular dynamics trajectory versus several shorter ones starting from different points in the phase space and covering the same sampling ...
    • Automatització i programació dels fulls de càlcul 

      Casabó, Jordi; Jacas Moral, Juan; Gómez, Joan; Roset Calzada, Jaime; Tomás Belenguer, María Santos (ICE, 2008-02-07)
      Conference report
      Open Access
      En la “Convocatòria d’ajuts per a projectes de millora de l’any 2003/2004” presentàvem el projecte “Temes de càlcul numèric amb el full de càlcul”. Amb aquell projecte proposàvem la utilització dels fulls de càlcul com ...
    • Effect of the solvent on the conformational behavior of the alanine dipeptide deduced from MD simulations 

      Rubio Martínez, Jaime; Tomás Belenguer, María Santos; Pérez González, Juan Jesús (2017-11-01)
      Article
      Open Access
      In general, peptides do not exhibit a well-defined conformational profile in solution. However, despite the experimental blurred picture associated with their structure, compelling spectroscopic evidence shows that peptides ...
    • Fragment dissolved molecular dynamics: a systematic and efficient method to locate binding sites 

      Privat, Cristian; Granadino, Jose Manuel; Bonet Ruiz, Jordi; Tomás Belenguer, María Santos; Pérez González, Juan Jesús; Rubio Martínez, Jaime (Royal Society of Chemistry (RSC), 2021)
      Article
      Open Access
      Diverse computational methods to support Fragment-based drug discovery (FBDD) are available in the literature. Despite their demonstrated efficacy to support FBDD campaigns, they exhibit some drawbacks such as protein ...
    • Geometria a l'arquitectura 

      Alsina Català, Claudi; Jacas Moral, Juan; Tomás Belenguer, María Santos (Iniciativa Digital Politècnica. Oficina de Publicacions Acadèmiques Digitals de la UPC, 2007-09)
      Book
      Open Access
      Uns bons fonaments són la base per assolir els coneixements necessaris per ser un bon professional. La col.lecció Temes Clau vol contribuir-hi oferint uns materials de conceptes bàsics de les matèries inicials d'enginyeria ...
    • Insight into the binding of DFG-out allosteric inhibitors to B-Raf kinase using molecular dynamics and free energy calculations. 

      Coronel, Luis; Granadino-Roldán, José M.; Pinto, Marta; Tomás Belenguer, María Santos; Pujol, M. Dolors; Rubio-Martinez, Jaime (2015)
      Article
      Open Access
      The published manuscript is available at EurekaSelect via http://www.eurekaselect.com/openurl/content.php?genre=article&doi= 10.2174/1573409911666150702100245
    • Positive definite indistinguishability operators 

      Recasens Ferrés, Jorge; Tomás Belenguer, María Santos (2018-01-01)
      Article
      Open Access
    • Relaciones de indistinguibilidad definidas positivas 

      Recasens Ferrés, Jorge; Tomás Belenguer, María Santos (Universidad de Granada, 2018)
      Conference report
      Open Access
      Se proporcionan dos caracterizaciones geométricas de las relaciones borrosas reflexivas y simétricas definidas positivas basadas en la inmersión isométrica de sus pseudodistancias naturalmente asociadas respecto a las ...
    • Temes de càlcul numèric amb el full de càlcul 

      Casabó Gispert, J.; Jacas Moral, Juan; Gómez i Urgellés, Joan; Tomás Belenguer, María Santos (2006-02)
      Conference report
      Open Access
      El principal problema en que es troben els professors que imparteixen assignatures de càlcul numèric a l’hora de realitzar les pràctiques es que normalment el programari que es fa servir, o bé no es a l’abast de tothom o ...