I'm no expert, but I would expect that protein unfolding is not the reverse of folding, and thus MD simulations of unfolding are not particularly relevant to understanding how folding works. I don't know if that's the consensus view. But it agrees with Dinner and Karplus in "Is protein unfolding the reverse of protein folding? A lattice simulation analysis" (JMB Vol. 292, Issue 2, 17 September 1999, pp. 403-419).
Intuitively, if one subscribes to the view that protein folding is (typically) a highly mediated, highly orchestrated process, involving "supervisors" of various kinds, why would one expect such a process to run correctly in reverse?
Tuesday, November 20, 2007
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