Anton Arkhipov, Peter L. Freddolino, Katsumi Imada, Keiichi Namba, and Klaus
Schulten.
Coarse-grained molecular dynamics simulations of a rotating bacterial
flagellum.
Biophysical Journal, 91:4589-4597, 2006.
(PMC: 1779929)
ARKH2006A
Many types of bacteria propel themselves using elongated structures known as flagella.
The bacterial flagellar filament is a relatively simple and well-studied macromolecular
assembly, which assumes different helical shapes when rotated in different directions. This
polymorphism enables a bacterium to switch between running and tumbling modes;
however, the mechanism governing the filament polymorphism is not completely
understood. Here we report a study of the bacterial flagellar filament using numerical
simulations that employ a novel coarse-grained molecular dynamics method. The
simulations reveal the dynamics of a half-micrometer long flagellum segment on a time
scale of tens of microseconds. Depending on the rotation direction, specific modes of the
filament coiling and arrangement of monomers are observed, in qualitative agreement
with experimental observations of flagellar polymorphism. We find that solvent-protein
interactions are likely to contribute to the polymorphic helical shapes of the filament.
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