Characterization of mechanical unfolding intermediates of membrane proteins by coarse grained molecular dynamics simulation

摘要

Graphical abstractDisplay OmittedHighlights?Coarse-grained model demonstrated forced unfolding process of a membrane protein.?The simulations reproduced experimental force-distance curves.?The force peak formation mechanism was investigated.AbstractSingle-molecule force spectroscopy by atomic force microscopy allows us to get insight into the mechanical unfolding of membrane proteins, and a typical experiment exhibits characteristic patterns on the force distance curves. The origin of these patterns, however, has not been fully understood yet. We performed coarse-grained simulation of the forced unfolding of halorodopsin, reproduced the characteristic features of the experimental force distance curves. A fur