Blar i forfatter "Steinmann, Casper"

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    • An averaged polarizable potential for multiscale modeling in phospholipid membranes 

      Witzke, Sarah; List, Nanna Holmgaard; Olsen, Jógvan Magnus Haugaard; Steinmann, Casper; Petersen, Michael; Beerepoot, Maarten; Kongsted, Jacob (Journal article; Tidsskriftartikkel; Peer reviewed, 2017-02-03)
      A set of average atom-centered charges and polarizabilities has been developed for three types of phospholipids for use in polarizable embedding calculations. The lipids investigated are 1,2-dimyristoyl-sn-glycero-3-phosphocholine, 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine, and 1-palmitoyl-2-oleoyl-sn-glycerol-3-phospho-L-serine given their common use both in experimental and computational ...

    • Cost-Effective Potential for Accurate Polarizable Embedding Calculations in Protein Environments 

      Reinholdt, Peter; Kjellgren, Erik Rosendahl; Steinmann, Casper; Olsen, Jógvan Magnus Haugaard (Journal article; Tidsskriftartikkel; Peer reviewed, 2019-12-19)
      The fragment-based polarizable embedding (PE) model combined with an appropriate electronic structure method constitutes a highly efficient and accurate multiscale approach for computing spectroscopic properties of a central moiety including effects from its molecular environment through an embedding potential. There is, however, a comparatively high computational overhead associated with the ...

    • Response properties of embedded molecules through the polarizable embedding model 

      Steinmann, Casper; Reinholdt, Peter; Nørby, Morten Steen; Kongsted, Jacob; Olsen, Jógvan Magnus Haugaard (Journal article; Tidsskriftartikkel; Peer reviewed, 2018-09-04)
      The polarizable embedding (PE) model is a fragment‐based quantum‐classical approach aimed at accurate inclusion of environment effects in quantum‐mechanical response property calculations. The aim of this tutorial review is to give insight into the practical use of the PE model. Starting from a set of molecular structures and until you arrive at the final property, there are many crucial details to ...