Exploració per tema "Molècules -- Models"

Ara es mostren els items 1-6 de 6

    • 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
      Accés obert
      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 ...

    • Avances tecnológicos en la detección de neurotransmisores 

      Bertran Cànovas, Òscar; Fabregat Jové, Georgina; Córdova Mateo, Esther; Armelín Diggroc, Elaine Aparecida; Alemán Llansó, Carlos (2011-06-01)
      Article
      Accés restringit per política de l'editorial
      La combinación de los resultados que proporcionan los experimentos realizados en el laboratorio y el ordenador es una de las claves para conseguir avances científicos importantes en la investigación de la química aplicada ...

    • Detailed description of the molecular organization behind AFM images of polymer coatings: a molecular modeling approach 

      Zanuy Gomara, David; Fabregat Jové, Georgina; Triguero Enguídanos, Jordi; Alemán Llansó, Carlos (2018-08-13)
      Article
      Accés obert
      The current experimental techniques of surface characterization provide structural information on a much larger scale than that in which atomistic details can be observed. In this work, this size gap gets reduced by ...

    • Determining the structure of small molecules via their pseudo-electrons and atoms 3D models using FPGA 

      González, César; Balocco, Simone; Pons, Ramon (Barcelona Supercomputing Center, 2021-05)
      Text en actes de congrés
      Accés obert
      The particle-pair or particle-particle distance problem (ppdistance) appears in several scientific fields. The pp-distance calculation is a computationally demanding task involved, for instance, in the calculation of ...

    • Excited state gradients within a polarizable QM/MM formulation 

      Menger, Maximilian F.S.J.; Caprasecca, Stefano; Mennucci, Benedetta (Barcelona Supercomputing Center, 2017-05-04)
      Text en actes de congrés
      Accés obert
      Multiscale approaches that partition the system into an active site (where the electronic process under study occurs) and a remaining region, the environment, have proven to be good strategies for the computation of ...

    • Structural and electronic properties of poly(thiaheterohelicene)s 

      Torras Costa, Juan; Bertran Cànovas, Òscar; Alemán Llansó, Carlos (2009-10-26)
      Article
      Accés restringit per política de l'editorial
      Quantum chemical methods have been applied on model oligomers of poly(thiaheterohelicene)s to investigate the structural and electronic properties of these systems. Specifically, the properties of the helical structures found ...