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.
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 available | 23 Feb 2024 |
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Publisher | University of Strathclyde |