Molecular simulations of the large conductance mechanosensitive (MscL) channel under mechanical loading

The MscL channel is a mechanosensitive channel which is gated by membrane stress or tension. Here, we describe a series of simulations which apply simulated mechanical stress to a molecular model of the MscL channel using two methods - direct force application to the transmembrane segments, and anisotropic pressure coupling. In the latter simulations, pressures less than that equivalent to a bilayer tension of 12 dyn/cm did not cause the channel to open, while pressures in excess of this value resulted in the channel opening. These results are in approximate agreement with experimental findings.