Browsing Kjemisk institutt by Author "Cascella, Michele"

Now showing items 21-32 of 32

  • Micelle kinetics of photoswitchable surfactants: Self-assembly pathways and relaxation mechanisms 
    Bjørnestad, Victoria Ariel; Li, Xinmeng; Tribet, Christophe; Lund, Reidar; Cascella, Michele (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2023)
    Hypothesis: A key question in the kinetics of surfactant self-assembly is whether exchange of unimers or fusion/fission of entire micelles is the dominant pathway. In this study, an isomerizable surfactant is used to explore ...
  • Morphological Plasticity of LiCl Clusters Interacting with Grignard Reagent in Tetrahydrofuran 
    de Giovanetti, Marinella; Eliasson, Sondre Hilmar Hopen; Castro, Abril C; Eisenstein, Odile; Cascella, Michele (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2023)
    Ab initio molecular dynamics simulations are used to explore tetrahydrofuran (THF) solutions containing pure LiCl and LiCl with CH3MgCl, as model constituents of the turbo Grignard reagent. LiCl aggregates as Li4Cl4, which ...
  • On the equivalence of the hybrid particle-field and Gaussian core models 
    Ledum, Morten; Sen, Samiran; Bore, Sigbjørn Løland; Cascella, Michele (Journal article / Tidsskriftartikkel / AcceptedVersion; Peer reviewed, 2023)
    Hybrid particle–field molecular dynamics is a molecular simulation strategy, wherein particles couple to a density field instead of through ordinary pair potentials. Traditionally considered a mean-field theory, a momentum ...
  • SANS Spectra with PLUMED: Implementation and Application to Metainference 
    Musseli Cezar, Henrique; Cascella, Michele (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2023)
    Using small-angle scattering with either X-ray or neutron sources has become common in the investigation of soft-matter systems. These experiments provide information about the coarse shape of the scattered objects, but ...
  • Self-assembly of alpha-tocopherol transfer protein nanoparticles: a patchy-protein model 
    Peltzer, Raphael Mathias; Kolli, Hima Bindu; Stocker, Achim; Cascella, Michele (Journal article / Tidsskriftartikkel / AcceptedVersion; Peer reviewed, 2018)
    We describe the mechanism of self-aggregation of α-tocopherol transfer protein into a spherical nanocage employing Monte Carlo simulations. The protein is modeled by a patchy coarse-grained representation, where the ...
  • Soft Matter under Pressure: Pushing Particle-Field Molecular Dynamics to the Isobaric Ensemble 
    Sen, Samiran; Ledum, Morten; Bore, Sigbjørn Løland; Cascella, Michele (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2023)
    Hamiltonian hybrid particle–field molecular dynamics is a computationally efficient method to study large soft matter systems. In this work, we extend this approach to constant-pressure (NPT) simulations. We reformulate ...
  • Solid-State 19F NMR Chemical Shift in Square-Planar Nickel-Fluoride Complexes Linked by Halogen Bonds 
    Castro, Abril C; Cascella, Michele; Perutz, Robin N.; Raynaud, Christophe; Eisenstein, Odile (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2023)
    The halogen bond (XB) is a highly directional class of noncovalent interactions widely explored by experimental and computational studies. However, the NMR signature of the XB has attracted limited attention. The prediction ...
  • 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, ...
  • The Grignard Reaction − Unraveling a Chemical Puzzle 
    Peltzer, Raphael Mathias; Gauss, Jürgen; Eisenstein, Odile; Cascella, Michele (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2020)
    More than 100 years since its discovery, the mechanism of the Grignard reaction remains unresolved. Ambiguities arise from the concomitant presence of multiple organomagnesium species and the competing mechanisms involving ...
  • 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 ...
  • Wavefunction-Based Electrostatic-Embedding QM/MM Using CFOUR through MiMiC 
    Kirsch, Till; Olsen, Jógvan Magnus Haugaard; Bolnykh, Viacheslav; Meloni, Simone; Ippoliti, Emiliano; Rothlisberger, Ursula; Cascella, Michele; Gauss, Jürgen (Journal article / Tidsskriftartikkel / AcceptedVersion; Peer reviewed, 2022)
    We present an interface of the wavefunction-based quantum chemical software CFOUR to the multiscale modeling framework MiMiC. Electrostatic embedding of the quantum mechanical (QM) part is achieved by analytic evaluation ...
  • 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 ...