MD simulations of phosphorylated peptides (GGXGG)

This repository contains MD simulations and associated analyses of a peptide series of short peptides including phosphorylated residues. It is one of six repositories that are associated to the following research article:

Bickel,D., and Vranken,W. (2024) Effects of Phosphorylation on Protein Backbone Dynamics and Conformational Preferences. J. Chem. Theory Comput. https://doi.org/10.1021/acs.jctc.4c00206.

The full list of the related repositories is given here:

1. Pentapeptide simulations: 10.5281/zenodo.10517328
2. Hexapeptides simulations: 10.5281/zenodo.10518872
3. Heptapeptides simulations: 10.5281/zenodo.10518971
4. Octapeptides simulations: 10.5281/zenodo.10518993
5. Nonapeptides simulations: 10.5281/zenodo.10519033