Figure 4. The starting structures of the MBP α₂-peptides used in molecular dynamics simulations.

The structures were derived from NMR data [49] and energy-minimized before MD experiments. The four α₂-peptides (S72–S107) of myelin basic protein (MBP) used in this molecular dynamics study are: the unmodified α₂-peptide, as well as the singly-phosphorylated α₂-peptides at residues T92 and T95 (PhT92 and PhT95 respectively), and the corresponding doubly-phosphorylated α₂-peptide (PhT92–PhT95). The N- and C-termini are designated by red and blue colors, respectively.