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• W3201178923 endingPage "4797" @default.
• W3201178923 startingPage "4786" @default.
• W3201178923 abstract "Spontaneous unidirectional, or vectorial, insertion of transmembrane peptides is a fundamental biophysical process for toxin and viral actions. Polytheonamide B (pTB) is a potent cytotoxic peptide with a β6.3-helical structure. Previous experimental studies revealed that the pTB inserts into the membrane in a vectorial fashion and forms a channel with its single molecular length long enough to span the membrane. Also, molecular dynamics simulation studies demonstrated that the pTB is prefolded in aqueous solution. These are unique features of pTB because most of the peptide toxins form channels through oligomerization of transmembrane helices. Here, we performed all-atom molecular dynamics simulations to examine the dynamic mechanism of the vectorial insertion of pTB, providing underlying elementary processes of the membrane insertion of a prefolded single transmembrane peptide. We find that the insertion of pTB proceeds with only the local lateral compression of the membrane in three successive phases: landing, penetration, and equilibration phases. The free energy calculations using the replica-exchange umbrella sampling simulations present an energy cost of 4.3 kcal/mol at the membrane surface for the membrane insertion of pTB from bulk water. The trajectories of membrane insertion revealed that the insertion process can occur in two possible pathways, namely trapped and untrapped insertions; in some cases, pTB is trapped in the upper leaflet during the penetration phase. Our simulations demonstrated the importance of membrane anchoring by the hydrophobic N-terminal blocking group in the landing phase, leading to subsequent vectorial insertion." @default.
• W3201178923 created "2021-09-27" @default.
• W3201178923 creator A5006965613 @default.
• W3201178923 creator A5007756230 @default.
• W3201178923 creator A5027844988 @default.
• W3201178923 creator A5033998713 @default.
• W3201178923 date "2021-11-01" @default.
• W3201178923 modified "2023-10-08" @default.
• W3201178923 title "Vectorial insertion of a β-helical peptide into membrane: a theoretical study on polytheonamide B" @default.
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• W3201178923 doi "https://doi.org/10.1016/j.bpj.2021.09.028" @default.
• W3201178923 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/8595747" @default.
• W3201178923 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/34555359" @default.
• W3201178923 hasPublicationYear "2021" @default.
• W3201178923 type Work @default.

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