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...
Main Authors: | , , |
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Format: | Dataset |
Language: | unknown |
Published: |
University of Strathclyde
2024
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Subjects: | |
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 |
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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