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We present a dynamic coarse-graining technique that allows to simulate themechanical unfolding of biomolecules or molecular complexes on experimentallyrelevant time scales. It is based on Markov state models (MSM), which weconstruct from molecular dynamics simulations using the pulling coordinate asan order parameter. We obtain a sequence of MSMs as a function of thediscretized pulling coordinate, and the pulling process is modeled by switchingamong the MSMs according to the protocol applied to unfold the complex. Thisway we cover seven orders of magnitude in pulling speed. In the region of rapidpulling we additionally perform steered molecular dynamics simulations and findexcellent agreement between the results of the fully atomistic and thedynamically coarse-grained simulations. Our technique allows the determinationof the rates of mechanical unfolding in a dynamical range from approximately$10^{-8}$/ns to $1$/ns thus reaching experimentally accessible time regimeswithout abandoning atomistic resolution.

Dynamic coarse-graining fills the gap between atomistic simulations and experimental investigations of mechanical unfolding