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dc.contributor.authorTsai, Min-Yehen_US
dc.contributor.authorYuan, Jian-Minen_US
dc.contributor.authorYamaki, Masahiroen_US
dc.contributor.authorLin, Chih-Kaien_US
dc.contributor.authorLin, Sheng Hsienen_US
dc.date.accessioned2014-12-08T15:33:16Z-
dc.date.available2014-12-08T15:33:16Z-
dc.date.issued2013-07-01en_US
dc.identifier.issn0009-4536en_US
dc.identifier.urihttp://dx.doi.org/10.1002/jccs.201300173en_US
dc.identifier.urihttp://hdl.handle.net/11536/23158-
dc.description.abstractThe b-hairpin is a building block in the -sheet structure. Understanding the formation of the -hairpin may provide insight into the formation of -sheet structures in, for example, protein amyloids. In this study, we performed molecular dynamics (MD) simulations to investigate the temperature-dependent transition behaviors of the GB1 -hairpin peptide. The simulated results are analysed in terms of distances between pairs of peptide bonds and site-dependent dihedral angles. Our results show that the properties of the hairpin can be site-dependent and that the dependency is primarily associated with the hairpin's geometrical shape and specific interactions, such as hydrophobic clustering. Thus our study provides a foundation for the interpretation of probe-dependent experimental results.en_US
dc.language.isoen_USen_US
dc.subjectBeta-hairpinen_US
dc.subjectProtein foldingen_US
dc.subjectSite-dependenten_US
dc.subjectProbe-dependenten_US
dc.subjectMD simulationsen_US
dc.titleMolecular Dynamics Insight into the Diverse Thermodynamic Behavior of a Beta-Hairpin Peptideen_US
dc.typeArticleen_US
dc.identifier.doi10.1002/jccs.201300173en_US
dc.identifier.journalJOURNAL OF THE CHINESE CHEMICAL SOCIETYen_US
dc.citation.volume60en_US
dc.citation.issue7en_US
dc.citation.spage915en_US
dc.citation.epage928en_US
dc.contributor.department應用化學系zh_TW
dc.contributor.departmentDepartment of Applied Chemistryen_US
dc.identifier.wosnumberWOS:000327695600032-
dc.citation.woscount0-
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