Please use this identifier to cite or link to this item: https://doi.org/10.1038/srep00649
DC FieldValue
dc.titleβ-hairpin forms by rolling up from C-terminal: Topological guidance of early folding dynamics
dc.contributor.authorEnemark, S.
dc.contributor.authorKurniawan, N.A.
dc.contributor.authorRajagopalan, R.
dc.date.accessioned2014-10-09T07:06:07Z
dc.date.available2014-10-09T07:06:07Z
dc.date.issued2012
dc.identifier.citationEnemark, S., Kurniawan, N.A., Rajagopalan, R. (2012). β-hairpin forms by rolling up from C-terminal: Topological guidance of early folding dynamics. Scientific Reports 2 : -. ScholarBank@NUS Repository. https://doi.org/10.1038/srep00649
dc.identifier.issn20452322
dc.identifier.urihttp://scholarbank.nus.edu.sg/handle/10635/90512
dc.description.abstractThat protein folding is a non-random, guided process has been known even prior to Levinthal's paradox; yet, guided searches, attendant mechanisms and their relation to primary sequence remain obscure. Using extensive molecular dynamics simulations of a β-hairpin with key sequence features similar to those of >13,000 β-hairpins in full proteins, we provide significant insights on the entire pre-folding dynamics at single-residue levels and describe a single, highly coordinated roll-up folding mechanism, with clearly identifiable stages, directing structural progression toward native state. Additional simulations of single-site mutants illustrate the role of three key residues in facilitating this roll-up mechanism. Given the many β-hairpins in full proteins with similar residue arrangements and since β-hairpins are believed to act as nucleation sites in early-stage folding dynamics of full proteins, the topologically guided mechanism seen here may represent one of Nature's strategies for reducing early-stage folding complexity.
dc.description.urihttp://libproxy1.nus.edu.sg/login?url=http://dx.doi.org/10.1038/srep00649
dc.sourceScopus
dc.typeArticle
dc.contributor.departmentCHEMICAL & BIOMOLECULAR ENGINEERING
dc.description.doi10.1038/srep00649
dc.description.sourcetitleScientific Reports
dc.description.volume2
dc.description.page-
dc.identifier.isiut000308806500003
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