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dc.contributor.authorHuang, Shao-Weien_US
dc.contributor.authorShih, Chien-Huaen_US
dc.contributor.authorLin, Chih-Pengen_US
dc.contributor.authorHwang, Jenn-Kangen_US
dc.date.accessioned2014-12-08T15:10:52Z-
dc.date.available2014-12-08T15:10:52Z-
dc.date.issued2008-10-01en_US
dc.identifier.issn1432-881Xen_US
dc.identifier.urihttp://dx.doi.org/10.1007/s00214-008-0465-0en_US
dc.identifier.urihttp://hdl.handle.net/11536/8318-
dc.description.abstractIn the NMR experiment, the protein backbone motion can be described by the N-H order parameters. Though protein dynamics is determined by a complex network of atomic interactions, we show that the order parameter of residues can be determined using a very simple method, the weighted protein contact number model. We computed for each C alpha atom the number of neighboring C alpha atoms weighted by the inverse distance squared between them. We show that the weighted contact number of each residue is directly related to its order parameter. Despite the simplicity of this model, it performs better than the other method. Since we can compute the order parameters directly from the topological properties (such as protein contact number) of protein structures, our study underscores a very direct link between protein topological structure and its dynamics.en_US
dc.language.isoen_USen_US
dc.subjectNMR order parameteren_US
dc.subjectweighted protein contact numberen_US
dc.subjectprotein dynamicsen_US
dc.subjectpredictionen_US
dc.titlePrediction of NMR order parameters in proteins using weighted protein contact-number modelen_US
dc.typeArticleen_US
dc.identifier.doi10.1007/s00214-008-0465-0en_US
dc.identifier.journalTHEORETICAL CHEMISTRY ACCOUNTSen_US
dc.citation.volume121en_US
dc.citation.issue3-4en_US
dc.citation.spage197en_US
dc.citation.epage200en_US
dc.contributor.department生物資訊及系統生物研究所zh_TW
dc.contributor.departmentInstitude of Bioinformatics and Systems Biologyen_US
dc.identifier.wosnumberWOS:000259821600010-
dc.citation.woscount8-
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