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Article

Interfacial folding and membrane insertion of designed peptides studied by molecular dynamics simulations.

Proceedings of the National Academy of Sciences of the United States of America - 10 May 2005

Im Wonpil, Brooks Charles L

Abstract excerpt

The mechanism of interfacial folding and membrane insertion of designed peptides is explored by using an implicit membrane generalized Born model and replica-exchange molecular dynamics. Folding/insertion simulations initiated from fully extended peptide conformations in the aqueous phase, at least 28 A away from the membrane interface, demonstrate a general mechanism for structure formation and insertion (when...

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Identifiers

PMID: 15860587
DOI: 10.1073/pnas.0408135102
PMCID: PMC1100747

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