Browsing Kjemisk institutt by Author "Gauss, Jürgen"

Now showing items 1-5 of 5

  • A fundamental catalytic difference between zinc and manganese dependent enzymes revealed in a bacterial isatin hydrolase 
    Sommer, Theis; Bjerregaard-Andersen, Kaare; Uribe, Lalita; Etzerodt, Michael; Diezemann, Gregor; Gauss, Jürgen; Cascella, Michele; Morth, Jens Preben (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2018)
    The catalytic mechanism of the cyclic amidohydrolase isatin hydrolase depends on a catalytically active manganese in the substrate-binding pocket. The Mn2+ ion is bound by a motif also present in other metal dependent ...
  • 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 ...
  • 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 ...
  • 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 ...