Browsing Kjemisk institutt by Author "De Nicola, Antonio"

Now showing items 1-4 of 4

  • Aggregation of Lipid A Variants: A Hybrid Particle-Field Model 
    De Nicola, Antonio; Soares, Thereza; Santos, Denys ES; Bore, Sigbjørn Løland; Sevink, G J Agur; Cascella, Michele; Milano, Giuseppe (Journal article / Tidsskriftartikkel / AcceptedVersion; Peer reviewed, 2021)
    Lipid A is one of the three components of bacterial lipopolysaccharides constituting the outer membrane of Gram-negative bacteria, and is recognized to have an important biological role in the inflammatory response of ...
  • Exploring the Molecular Dynamics of a Lipid-A Vesicle at the Atom Level: Morphology and Permeation Mechanism 
    Santos, Denys E. S.; De Nicola, Antonio; dos Santos, Vinicius F.; Milano, Giuseppe; Soares da Silva, Thereza Amelia (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2023)
    Lipid-A was previously shown to spontaneously aggregate into a vesicle via the hybrid particle field approach. We assess the validity of the proposed vesiculation mechanism by simulating the resulting lipid-A vesicle at ...
  • Hybrid particle-field molecular dynamics simulations of charged amphiphiles in an aqueous environment 
    Kolli, Hima Bindu; De Nicola, Antonio; Bore, Sigbjørn Løland; Schäfer, Ken; Diezemann, Gregor; Gauss, Jürgen; Kawakatsu, Toshihiro; Lu, Zhong-Yuan; Zhu, You-Liang; Milano, Giuseppe; Cascella, Michele (Journal article / Tidsskriftartikkel / AcceptedVersion; Peer reviewed, 2018)
    We develop and test specific coarse-grained models for charged amphiphilic systems such as palmitoyloleoylphosphatidylglycerol (POPG) lipid bilayer and sodium dodecyl sulfate (SDS) surfactant in an aqueous environment, to ...
  • Hybrid Particle-Field Molecular Dynamics Under Constant Pressure 
    Bore, Sigbjørn Løland; Kolli, Hima Bindu; De Nicola, Antonio; Byshkin, Maksym; Kawakatsu, Toshihiro; Milano, Giuseppe; Cascella, Michele (Journal article / Tidsskriftartikkel / AcceptedVersion; Peer reviewed, 2020)
    Hybrid particle-field methods are computationally efficient approaches for modeling soft matter systems. So far, applications of these methodologies have been limited to constant volume conditions. Here, we reformulate ...