Browsing Kjemisk institutt by Author "Carrer, Manuel"

Now showing items 1-6 of 6

  • Accelerating Lipid Flip-Flop at Low Concentrations: A General Mechanism for Membrane Binding Peptides 
    Carrer, Manuel; Nielsen, Josefine Eilsø; Musseli Cezar, Henrique; Lund, Reidar; Cascella, Michele; Soares da Silva, Thereza Amelia (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2023)
    We report a physicochemical investigation of the lipid transport properties of model lipid membranes in the presence of the antimicrobial peptide indolicidin through comparisons of experimental SANS/SAXS scattering techniques ...
  • 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 ...
  • HylleraasMD: A Domain Decomposition-Based Hybrid Particle-Field Software for Multiscale Simulations of Soft Matter 
    Ledum, Morten; Sen, Samiran; Li, Xinmeng; Carrer, Manuel; Feng, Yu; Cascella, Michele; Bore, Sigbjørn Løland (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2023)
    We present HylleraasMD (HyMD), a comprehensive implementation of the recently proposed Hamiltonian formulation of hybrid particle-field molecular dynamics. The methodology is based on a tunable, grid-independent length-scale ...
  • HylleraasMD: Massively parallel hybrid particle-field molecular dynamics in Python 
    Ledum, Morten; Carrer, Manuel; Sen, Samiran; Li, Xinmeng; Cascella, Michele; Bore, Sigbjørn Løland (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2023)
    Molecular dynamics (MD) is a computational methodology in which the dynamical behavior of systems of interacting atoms and molecules is investigated by integrating the corresponding classical equations of motion. The ...
  • The structural basis of the multi-step allosteric activation of Aurora B kinase 
    Segura Pena, Dario; Hovet, Oda; Gogoi, Hemanga; Dawicki-Mckenna, Jennine; Wøien, Stine Malene Hansen; Carrer, Manuel; Black, Ben E.; Cascella, Michele; Sekulic, Nikolina (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2023)
    Aurora B, together with IN-box, the C-terminal part of INCENP, forms an enzymatic complex that ensures faithful cell division. The [Aurora B/IN-box] complex is activated by autophosphorylation in the Aurora B activation ...
  • What Drives Chorismate Mutase to Top Performance? Insights from a Combined In Silico and In Vitro Study 
    Thorbjørnsrud, Helen Vikdal; Bressan, Lucas; Khatanbaatar, Tamjidmaa; Carrer, Manuel; Würth-Roderer, Kathrin; Cordara, Gabriele; Kast, Peter; Cascella, Michele; Krengel, Ute (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2023)
    Unlike typical chorismate mutases, the enzyme from Mycobacterium tuberculosis (MtCM) has only low activity on its own. Remarkably, its catalytic efficiency kcat/Km can be boosted more than 100-fold by complex formation ...