Molecular dynamics study of gating in the mechanosensitive channel of small conductance MscS.

ABSTRACT: Mechanosensitive channels are a class of ubiquitous membrane proteins gated by mechanical strain in the cellular membrane. MscS, the mechanosensitive channel of small conductance, is found in the inner membrane of Escherichia coli and its crystallographic structure in an open form has been recently solved. By means of molecular dynamics simulations we studied the stability of the channel conformation suggested by crystallography in a fully solvated lipid (POPC) bilayer, the combined system encompassing 224,340 atoms. When restraining the backbone of the protein, the channel remained in the open form and the simulation revealed intermittent permeation of water molecules through the channel. Abolishing the restraints under constant pressure conditions led to spontaneous closure of the transm

SUBMITTER: Sotomayor M 

PROVIDER: S-EPMC1304777 | biostudies-literature | 2004 Nov

REPOSITORIES: biostudies-literature