• Field-Induced Transport in Sulfonated Poly(styrene-co-divinylbenzene) Membranes 

      Bertran Cànovas, Òscar; Curcó, David; Torras Costa, Juan; Ferreira, Carlos A.; Alemán Llansó, Carlos (American Chemical Society (ACS), 2010-12-06)
      Article
      Accés obert
      Atomistic simulations have been carried to investigate electric field induced transport of hydronium ions in a sulfonated poly(styrene-co-divinylbenzene) membrane. In order to provide a good description of this cross-linked ...
    • Modeling of amorphous polyaniline emeraldine base 

      Canales Gabriel, Manel; Curcó, David; Alemán Llansó, Carlos (2010-08-05)
      Article
      Accés restringit per política de l'editorial
      Amorphous polyaniline emeraldine base has been investigated using atomistic classical molecular dynamics simulations. Initially, different sets of force-field parameters, which differ in the atomic charges and/or the van ...
    • NCAD, a database integrating the intrinsic conformational preferences of non-coded amino acids 

      Alemán Llansó, Carlos; Grodzinski, Piotr; Nussinov, Ruth; Revilla López, Guillermo; Torras Costa, Juan; Curcó, David; Casanovas, Jordi; Calaza, Maria Isabel; Zanuy Gomara, David; Jimenez Sanz, Ana Isabel; Cativiela, Carlos (2010-05-10)
      Article
      Accés obert
      Peptides and proteins find an ever-increasing number of applications in the biomedical and materials engineering fields. The use of non-proteinogenic amino acids endowed with diverse physicochemical and structural ...
    • Relaxation of amorphous multichain polymer systems using inverse kinematics 

      Cortés, Juan; Carrión Fajardo, Sergio; Curcó, David; Renaud, M; Alemán Llansó, Carlos (Elsevier, 2010-08-04)
      Article
      Accés restringit per política de l'editorial
      Atomic scale simulations of polymer materials is a topic of interest since it permits to reduce costly experiments to determine their physicochemical properties. In this context, modeling heterogeneously ordered multichain ...