  Mechanical unfolding of the fourth domain of Distyostelium discoideum filamin
(DDFLN4) was studied by all-atom molecular dynamics simulations, using the
GROMOS96 force field 43a1 and the simple point charge explicit water solvent.
Our study reveals an important role of non-native interactions in the unfolding
process. Namely, the existence of a peak centered at the end-to-end extension
22 nm in the force-extension curve, is associated with breaking of non-native
hydrogen bonds. Such a peak has been observed in experiments but not in Go
models, where non-native interactions are neglected. We predict that an
additional peak occurs at 2 nm using not only GROMOS96 force field 43a1 but
also Amber 94 and OPLS force fields. This result would stimulate further
experimental studies on elastic properties of DDFLN4.
