Key result
Simulations reveal tandem titin structures unravel serially with curves matching all-atom calculations.
A coarse-grained Go-like model of titin accurately simulates mechanical stretching and serial unraveling comparable to all-atom calculations.
Coarse-grained titin models may speed sarcomere research; leaves open validation for cardiac mechanics in vivo.
Mechanical stretching of the I27 domain of titin and of its double and triple repeats are studied through molecular dynamics simulations of a Go-like model with Lennard-Jones contact interactions. We provide a thorough characterization of the system and correlate the sequencing of the folding and unraveling events with each other and with the contact order. The roles of cantilever stiffness and pulling rate are studied. Unraveling of tandem titin structures has a serial nature. The force-displacement curves in this coarse-grained model are similar to those obtained through all atom calculations.
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Cieplak et al. (2002) studied this question. Molecular dynamics simulations was evaluated on Folding and unraveling events and force-displacement curves. Molecular dynamics simulations of a Go-like model of titin demonstrated that unraveling of tandem titin structures has a serial nature and force-displacement curves similar to all-atom calculations.
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