Now showing items 1-5 of 5

  • A simulation strategy for the atomistic modeling of flexible molecules covalently tethered to rigid surfaces: application to peptides 

    Curcó, David; Zanuy Gomara, David; Nussinov, Ruth; Alemán Llansó, Carlos (2011-03)
    Article
    Restricted access - publisher's policy
    A computational strategy to model flexible molecules tethered to a rigid inert surface is presented. The strategy is able to provide uncorrelated relaxed microstructures at the atomistic level. It combines an algorithm to ...
  • 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
    Open Access
    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
    Restricted access - publisher's policy
    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
    Open Access
    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
    Restricted access - publisher's policy
    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 ...