Browsing Kjemisk institutt by Author "Milano, Giuseppe"

Now showing items 1-9 of 9

  • 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 ...
  • Can Polarity-Inverted Surfactants Self-Assemble in Nonpolar Solvents? 
    Carrer, Manuel; Skrbic, Tatjana; Bore, Sigbjørn Løland; Milano, Giuseppe; Cascella, Michele; Giacometti, Achille (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2020)
    We investigate the self-assembly process of a surfactant with inverted polarity in water and cyclohexane using both all-atom and coarse-grained hybrid particle-field molecular dynamics simulations. Unlike conventional ...
  • Efficient and realistic simulation of phase coexistence 
    Sevink, G.J.A.; Blokhuis, Edgar M.; Li, Xinmeng; Milano, Giuseppe (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2020)
    We show how an existing concurrent multi-scale method named hybrid particle field-molecular dynamics (hPF-MD) can be adapted to enable the simulation of structure and/or structural dynamics in compressible systems. ...
  • 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 model for conformational dynamics of peptide chains 
    Bore, Sigbjørn Løland; Milano, Giuseppe; Cascella, Michele (Journal article / Tidsskriftartikkel / AcceptedVersion; Peer reviewed, 2018)
    We propose the first model of a polypeptide chain based on a hybrid-particle field approach. The intramolecular potential is built on a two-bead coarse grain mapping for each amino acid. We employ a combined potential for ...
  • 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 ...
  • Intramolecular structural parameters are key modulators of the gel-liquid transition in coarse grained simulations of DPPC and DOPC lipid bilayers 
    Jaschonek, Stefan; Cascella, Michele; Gauss, Jurgen; Diezemann, Gregor; Milano, Giuseppe (Journal article / Tidsskriftartikkel / SubmittedVersion, 2018)
    The capability of coarse-grained models based on the MARTINI mapping to reproduce the gel-liquid phase transition in saturated and unsaturated model lipids was investigated. We found that the model is able to reproduce a ...
  • Supramolecular Packing Drives Morphological Transitions of Charged Surfactant Micelles 
    Schäfer, Ken; Kolli, Hima Bindu; Christensen, Mikkel Killingmoe; Bore, Sigbjørn Løland; Diezemann, Gregor; Gauss, Jürgen; Milano, Giuseppe; Lund, Reidar; Cascella, Michele (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2020)
    The shape and size of self‐assembled structures upon local organization of their molecular building blocks are hard to predict in the presence of long‐range interactions. Combining small‐angle X‐ray/neutron scattering data, ...