J Mol Model (Online). 2003 Jul 24
Bates IR, Harauz G.
Department of Molecular Biology and Genetics, and Biophysics Interdepartmental Group, University of Guelph, 50 Stone Road East, N1G 2W1, Guelph, Ontario, Canada.
Molecular dynamics simulations of models of unmodified and deiminated MBP (myelin basic protein) have been performed on solvated structures with added counterions, for 10 ns using AMBER (assisted model building with energy refinement).
The protein structures became extended, and a considerable number of alpha-helical segments formed spontaneously.
The degree of molecular extension was greater in the deiminated species, and the alpha-helices were more transient.
These structural disruptions may be operative in vivo during multiple sclerosis.
FIGURE A model of the C1 isoform of myelin basic protein showing major alpha-helical segments that were stable over the last 1 ns of a molecular dynamics simulation.
The alpha-helices are colored red, the beta-strands are colored yellow, the beta-turns are colored blue, and random coils are colored green