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  • 1.
    Muntean, Stela Andrea
    et al.
    Eindhoven University of Technology, Netherlands; Dutch Polymer Institute, Netherlands.
    Gerasimov, R. A.
    Cherepovets State University, Cherepovets, Russia.
    Lyulin, A. V.
    University of Technology, Eindhoven, Netherlands.
    Dynamics of water near oxidized polystyrene films2012In: Macromolecular Theory and Simulations, ISSN 1022-1344, E-ISSN 1521-3919, Vol. 21, no 8, p. 544-552Article in journal (Refereed)
    Abstract [en]

    Atomistic MD simulations of water in the vicinity of oxidized amorphous atactic polystyrene are presented. The changes in the orientational and translational dynamics of water near polymer surfaces with different hydrophilicity are studied. Two main orientational relaxation processes of water molecules are distinguished: a process on a fs timescale, associated with the ballistic motion of water molecules, and a process on a ps timescale, associated with the self-diffusion of water. The fast process is not affected by the presence of the polymeric surface. The second relaxation process differs at the interface from that in the bulk in that the dynamics of water molecules is more heterogeneous in the first. The effect of the representation of polystyrene films on the water dynamics is discussed. MD simulations for the dynamics of water near hydrophilic and hydrophobic polystyrene surfaces are presented. The quantities that characterize the dynamic behavior of water in the first layers near the interface are compared with those in bulk. The influence of the polystyrene model on the dynamic properties of water is studied. Copyright © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  • 2.
    Muntean, Stela Andrea
    et al.
    Eindhoven University of Technology, Netherlands; Dutch Polymer Institute, Netherlands.
    Michels, Matthias A. J.
    Eindhoven University of Technology, Netherlands.
    Lyulin, Alexey V.
    Eindhoven University of Technology, Netherlands.
    Myoglobin interactions with polystyrene surfaces of different hydrophobicity2014In: Macromolecular Theory and Simulations, ISSN 1022-1344, E-ISSN 1521-3919, Vol. 23, no 2, p. 63-75Article in journal (Refereed)
    Abstract [en]

    The atomistic molecular-dynamics simulations of the initial stage of myoglobin adsorption on amorphous polystyrene surfaces with varying hydrophobicity are presented. The polystyrene surfaces as non-oxidized (hydrophobic) and oxidized (hydrophilic) films, both in united-atoms and dummy-hydrogen atoms representations are modeled. The protein is placed initially at different distances and orientations from the polymer. We monitor the interactions between the protein and the polystyrene surface for the same polystyrene surface in contact with the protein in different initial orientations and for one initial orientation of the protein in contact with different polystyrene surfaces. By comparing the stability and the number of myoglobin-polystyrene atomic contacts and the interaction energies, it is found that the initial contact of the protein with the hydrophobic polystyrene surfaces is stronger than with the hydrophilic ones. The orientations of the myoglobin in which the more rigid protein parts face the polymer exhibit stronger initial contact with the polymeric surface. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  • 3.
    Muntean, Stela Andrea
    et al.
    Eindhoven University of Technology, Netherlands; Dutch Polymer Institute, Netherlands.
    Wedershoven, Hubertus M. J. M.
    Eindhoven University of Technology, Netherlands.
    Gerasimov, Roman A.
    Cherepovets State University, Russia.
    Lyulin, Alexey V.
    Eindhoven University of Technology, Netherlands.
    Representation of hydrogen atoms in molecular dynamics simulations: The influence on the computed properties of thin polystyrene films2012In: Macromolecular Theory and Simulations, ISSN 1022-1344, E-ISSN 1521-3919, Vol. 21, no 2, p. 90-97Article in journal (Refereed)
    Abstract [en]

    The united atoms (UA) and dummy hydrogen atom (DHA) approaches for molecular dynamics simulations of the interface between oxidized atactic polystyrene (aPS) thin films and water are compared. For both oxidized and non-oxidized aPS films the polymer density profile decays steepest when using the UA model. The surface roughness of the aPS film and the ordering of the phenyl rings near the surface decrease upon changing from vacuum to water for the UA, but not for the DHA model. This also supports the fact that the non-oxidized aPS films modeled in DHA representation become less hydrophobic. The water structure close to the interface also suggests that the aPS films modeled using UA are more hydrophobic compared to the aPS films modeled with DHA in the phenyl rings. © 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

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