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

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 al...

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Bibliographic Details
Main Authors: Boas, Daniel, van Teijlingen, Alexander, Shpilt, Zohar
Format: Dataset
Language:unknown
Published: University of Strathclyde 2024
Subjects:
DFT
coarse-grained molecular dynamics
Molecular dynamic MD simulation
peptide
emulsions
Orca
Online Access:https://dx.doi.org/10.15129/edc06de3-4e78-4721-ba8d-1d81a748f1ff
https://pureportal.strath.ac.uk/en/datasets/edc06de3-4e78-4721-ba8d-1d81a748f1ff
Description
Summary: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. ...

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