Article
A helix heterodimer in a lipid bilayer: prediction of the structure of an integrin transmembrane domain via multiscale simulations.
Structure (London, England : 1993) - 12 Oct 2011
Kalli Antreas C, Hall Benjamin A, Campbell Iain D, Sansom Mark S P
Abstract excerpt
Dimerization of transmembrane (TM) α helices of membrane receptors plays a key role in signaling. We show that molecular dynamics simulations yield models of integrin TM helix heterodimers, which agree well with available NMR structures. We use a multiscale simulation approach, combining coarse-grained and subsequent atomistic simulation, to model the dimerization of wild-type (WT) and mutated sequences of the...
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