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Article: Interaction of Ca2+ with mannose: A density functional study

TitleInteraction of Ca2+ with mannose: A density functional study
Authors
KeywordsCalcium Ion
Density Functional Theory
Mannose
Mannose-Binding Protein
Metal-Carbohydrate Interaction
Issue Date2001
PublisherElsevier BV. The Journal's web site is located at http://www.elsevier.com/locate/theochem
Citation
Journal Of Molecular Structure: Theochem, 2001, v. 536 n. 2-3, p. 227-234 How to Cite?
AbstractFive stable binding modes between Ca2+ and β-D-mannose have been identified using hybrid density functional method. The most stable mode of binding involves the simultaneous interaction of Ca2+ with four oxygen atoms on the mannose, while some bidentate interactions are of comparable strength to the tridentate interaction. By partitioning the total interaction energy into "stabilization" and "deformation" energies, the effect of Ca2+ co-ordinate number, Ca2+-O bonding distances, intramolecular hydrogen bonding and conformational strain upon complexation on the relative stability of different binding modes are analyzed. Biological relevance of our present study is also discussed. © 2001 Elsevier Science B.V.
Persistent Identifierhttp://hdl.handle.net/10722/167718
ISSN
2012 Impact Factor: 1.371
ISI Accession Number ID
References

 

DC FieldValueLanguage
dc.contributor.authorWong, CHSen_US
dc.contributor.authorSiu, FMen_US
dc.contributor.authorMa, NLen_US
dc.contributor.authorTsang, CWen_US
dc.date.accessioned2012-10-08T03:10:24Z-
dc.date.available2012-10-08T03:10:24Z-
dc.date.issued2001en_US
dc.identifier.citationJournal Of Molecular Structure: Theochem, 2001, v. 536 n. 2-3, p. 227-234en_US
dc.identifier.issn0166-1280en_US
dc.identifier.urihttp://hdl.handle.net/10722/167718-
dc.description.abstractFive stable binding modes between Ca2+ and β-D-mannose have been identified using hybrid density functional method. The most stable mode of binding involves the simultaneous interaction of Ca2+ with four oxygen atoms on the mannose, while some bidentate interactions are of comparable strength to the tridentate interaction. By partitioning the total interaction energy into "stabilization" and "deformation" energies, the effect of Ca2+ co-ordinate number, Ca2+-O bonding distances, intramolecular hydrogen bonding and conformational strain upon complexation on the relative stability of different binding modes are analyzed. Biological relevance of our present study is also discussed. © 2001 Elsevier Science B.V.en_US
dc.languageengen_US
dc.publisherElsevier BV. The Journal's web site is located at http://www.elsevier.com/locate/theochemen_US
dc.relation.ispartofJournal of Molecular Structure: THEOCHEMen_US
dc.subjectCalcium Ionen_US
dc.subjectDensity Functional Theoryen_US
dc.subjectMannoseen_US
dc.subjectMannose-Binding Proteinen_US
dc.subjectMetal-Carbohydrate Interactionen_US
dc.titleInteraction of Ca2+ with mannose: A density functional studyen_US
dc.typeArticleen_US
dc.identifier.emailSiu, FM:fmsiu@hku.hken_US
dc.identifier.authoritySiu, FM=rp00776en_US
dc.description.naturelink_to_subscribed_fulltexten_US
dc.identifier.doi10.1016/S0166-1280(00)00634-5en_US
dc.identifier.scopuseid_2-s2.0-0035936997en_US
dc.relation.referenceshttp://www.scopus.com/mlt/select.url?eid=2-s2.0-0035936997&selection=ref&src=s&origin=recordpageen_US
dc.identifier.volume536en_US
dc.identifier.issue2-3en_US
dc.identifier.spage227en_US
dc.identifier.epage234en_US
dc.identifier.isiWOS:000166721700014-
dc.publisher.placeNetherlandsen_US
dc.identifier.scopusauthoridWong, CHS=36862845500en_US
dc.identifier.scopusauthoridSiu, FM=6701518489en_US
dc.identifier.scopusauthoridMa, NL=7103357185en_US
dc.identifier.scopusauthoridTsang, CW=7202935952en_US

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