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The energetics of transmembrane helix insertion into a lipid bilayer.

Chetwynd, A; Wee, CL; Hall, BA; Sansom, MSP; (2010) The energetics of transmembrane helix insertion into a lipid bilayer. Biophys J , 99 (8) pp. 2534-2540. 10.1016/j.bpj.2010.08.002.

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Free energy profiles for insertion of a hydrophobic transmembrane protein α-helix (M2 from CFTR) into a lipid bilayer have been calculated using coarse-grained molecular dynamics simulations and umbrella sampling to yield potentials of mean force along a reaction path corresponding to translation of a helix across a lipid bilayer. The calculated free energy of insertion is smaller when a bilayer with a thinner hydrophobic region is used. The free energies of insertion from the potentials of mean force are compared with those derived from a number of hydrophobicity scales and with those derived from translocon-mediated insertion. This comparison supports recent models of translocon-mediated insertion and in particular suggests that: 1), helices in an about-to-be-inserted state may be located in a hydrophobic region somewhat thinner than the core of a lipid bilayer; and/or 2), helices in a not-to-be-inserted state may experience an environment more akin (e.g., in polarity/hydrophobicity) to the bilayer/water interface than to bulk water.

Type: Article
Title: The energetics of transmembrane helix insertion into a lipid bilayer.
Location: United States
DOI: 10.1016/j.bpj.2010.08.002
Keywords: Amino Acid Sequence, Cell Membrane, Cystic Fibrosis Transmembrane Conductance Regulator, Endoplasmic Reticulum, Hydrophobic and Hydrophilic Interactions, Lipid Bilayers, Molecular Dynamics Simulation, Molecular Sequence Data, Protein Structure, Secondary, Thermodynamics
UCL classification: UCL > School of BEAMS
UCL > School of BEAMS > Faculty of Maths and Physical Sciences
URI: http://discovery.ucl.ac.uk/id/eprint/1330467
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