Data for: "A multifunctional drug delivery system based on switchable peptide-stabilized emulsions"

  • Daniel Boas (Creator)
  • Alexander van Teijlingen (Creator)
  • Zohar Shpilt (Creator)
  • Deborah Shalev (Supervisor)
  • Edit Tshuva (Supervisor)
  • Tell Tuttle (Supervisor)
  • Meital Reches (Supervisor)

Dataset

Description

Coarse-grained molecular dynamics data associated with peptide emulsions (CGMD.tar.gz), all-atom molecular dynamics simulation data associated with dihedral measurements with and without the presence of ions (All-Atom.tar.gz) and DFT data for peptide - ion binding (DFT.tar.gz).

Coarse-grained and all-atom molecular dynamics were created using the GROMACS software with the MARTINI and AMBER forcefields package while DFT data was obtained at wB97X/def2-TZVP level of theory using the ORCA software package.
Date made available23 Feb 2024
PublisherUniversity of Strathclyde

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