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: Pentapeptide simulations: 10.5281/zenodo.10517328 Hexapeptides simulations: 10.5281/zenodo.10518872 Heptapeptides simulations: 10.5281/zenodo.10518971 Octapeptides simulations: 10.5281/zenodo.10518993 Nonapeptides simulations: 10.5281/zenodo.10519033