Hb Molecular Dynamics

Included within this repository are all protein models (.pdb) used for molecular dynamics studies of methemoglobin from different agriculturally relevant species (i.e. trout and cattle). Also included are all simulation trajectory (.xtc) files for all replicates. Models and their corresponding trajectory files can be visualized in common molecular visualization software (e.g. PyMol, Chimera). Each folder is named according to its contents. Within each folder is the model and trajectory files of all simulation replicates performed. The corresponding article has been submitted to the ACS Journal of Agriculture and Food Chemistry.All models were generated from previously published crystal structures in CHARMM GUI, and output files were generated suing GROMACS molecular dynamics software. Each replicate was trajectory was produced using random velocity generation.File size:Models files (.pdb) = ~8 MBTrajectory files (.xtc) = 200-500 MB