The energetics of transmembrane helix insertion into a lipid bilayer.
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...
| প্রধান লেখক: | , , , |
|---|---|
| বিন্যাস: | Journal article |
| ভাষা: | English |
| প্রকাশিত: |
2010
|
| _version_ | 1826287846590251008 |
|---|---|
| author | Chetwynd, A Wee, C Hall, B Sansom, MS |
| author_facet | Chetwynd, A Wee, C Hall, B Sansom, MS |
| author_sort | Chetwynd, A |
| collection | OXFORD |
| description | 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. |
| first_indexed | 2024-03-07T02:04:47Z |
| format | Journal article |
| id | oxford-uuid:9e9a83e6-f731-4a7a-8d55-e946fb1fdf51 |
| institution | University of Oxford |
| language | English |
| last_indexed | 2024-03-07T02:04:47Z |
| publishDate | 2010 |
| record_format | dspace |
| spelling | oxford-uuid:9e9a83e6-f731-4a7a-8d55-e946fb1fdf512022-03-27T00:51:16ZThe energetics of transmembrane helix insertion into a lipid bilayer.Journal articlehttp://purl.org/coar/resource_type/c_dcae04bcuuid:9e9a83e6-f731-4a7a-8d55-e946fb1fdf51EnglishSymplectic Elements at Oxford2010Chetwynd, AWee, CHall, BSansom, MSFree 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. |
| spellingShingle | Chetwynd, A Wee, C Hall, B Sansom, MS The energetics of transmembrane helix insertion into a lipid bilayer. |
| title | The energetics of transmembrane helix insertion into a lipid bilayer. |
| title_full | The energetics of transmembrane helix insertion into a lipid bilayer. |
| title_fullStr | The energetics of transmembrane helix insertion into a lipid bilayer. |
| title_full_unstemmed | The energetics of transmembrane helix insertion into a lipid bilayer. |
| title_short | The energetics of transmembrane helix insertion into a lipid bilayer. |
| title_sort | energetics of transmembrane helix insertion into a lipid bilayer |
| work_keys_str_mv | AT chetwynda theenergeticsoftransmembranehelixinsertionintoalipidbilayer AT weec theenergeticsoftransmembranehelixinsertionintoalipidbilayer AT hallb theenergeticsoftransmembranehelixinsertionintoalipidbilayer AT sansomms theenergeticsoftransmembranehelixinsertionintoalipidbilayer AT chetwynda energeticsoftransmembranehelixinsertionintoalipidbilayer AT weec energeticsoftransmembranehelixinsertionintoalipidbilayer AT hallb energeticsoftransmembranehelixinsertionintoalipidbilayer AT sansomms energeticsoftransmembranehelixinsertionintoalipidbilayer |