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분자분광학및동력학연구단
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Spectral Graph Analyses of Water Hydrogen-Bonding Network and Osmolyte Aggregate Structures in Osmolyte-Water Solutions

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dc.contributor.authorHochan Lee-
dc.contributor.authorJun-Ho Choi-
dc.contributor.authorPramod Kumar Verma-
dc.contributor.authorMinhaeng Cho-
dc.date.available2016-01-25T00:11:45Z-
dc.date.created2015-12-07-
dc.date.issued2015-11-
dc.identifier.issn1520-6106-
dc.identifier.urihttps://pr.ibs.re.kr/handle/8788114/2251-
dc.description.abstractRecently, it was shown that the spectral graph theory is exceptionally useful for understanding not only morphological structural differences in ion aggregates but also similarities between an ion network and a water H-bonding network in highly concentrated salt solutions. Here, we present spectral graph analysis results on osmolyte aggregates and water H-bonding network structures in aqueous renal osmolyte solutions. The quantitative analyses of the adjacency matrices that are graph-theoretical representations of aggregates of osmolyte molecules and water H-bond structures provide the ensemble average eigenvalue spectra and degree distribution. We show that urea molecules form quite different morphological structures compared to other protecting renal osmolyte molecules in water, particularly sorbitol and trimethylglycine, which are well-known protecting osmolytes, and at high concentrations exhibit a strong propensity to form morphological structures that are graph-theoretically similar to that of the water H-bond network. Conversely, urea molecules, even at similarly high concentrations, form separated clusters instead of extended osmolyte-osmolyte networks. This difference in morphological structure of osmolyte-osmolyte aggregates between protecting and destabilizing osmolytes is considered to be an important observation that led us to propose a hypothesis on the osmolyte aggregate growth mechanism via either osmolyte network formation or segregated osmolyte cluster formation. We anticipate that the present spectral graph analyses of osmolyte aggregate structures and their interplay with the water H-bond network structure in highly concentrated renal osmolyte solutions could provide important information on the osmolyte effects of not only water structures but also protein stability in biologically relevant osmolyte solutions. © 2015 American Chemical Society-
dc.language영어-
dc.publisherAMER CHEMICAL SOC-
dc.titleSpectral Graph Analyses of Water Hydrogen-Bonding Network and Osmolyte Aggregate Structures in Osmolyte-Water Solutions-
dc.typeArticle-
dc.type.rimsART-
dc.identifier.wosid000364796500007-
dc.identifier.scopusid2-s2.0-84946866937-
dc.identifier.rimsid21779ko
dc.date.tcdate2018-10-01-
dc.contributor.affiliatedAuthorHochan Lee-
dc.contributor.affiliatedAuthorPramod Kumar Verma-
dc.contributor.affiliatedAuthorMinhaeng Cho-
dc.identifier.doi10.1021/acs.jpcb.5b08029-
dc.identifier.bibliographicCitationJOURNAL OF PHYSICAL CHEMISTRY B, v.119, no.45, pp.14402 - 14412-
dc.relation.isPartOfJOURNAL OF PHYSICAL CHEMISTRY B-
dc.citation.titleJOURNAL OF PHYSICAL CHEMISTRY B-
dc.citation.volume119-
dc.citation.number45-
dc.citation.startPage14402-
dc.citation.endPage14412-
dc.date.scptcdate2018-10-01-
dc.description.wostc13-
dc.description.scptc14-
dc.description.journalClass1-
dc.description.journalClass1-
dc.description.isOpenAccessN-
dc.description.journalRegisteredClassscie-
dc.description.journalRegisteredClassscopus-
dc.relation.journalWebOfScienceCategoryChemistry, Physical-
dc.subject.keywordPlusTRIMETHYLAMINE-N-OXIDE-
dc.subject.keywordPlusINDUCED PROTEIN DENATURATION-
dc.subject.keywordPlusLIQUID WATER-
dc.subject.keywordPlusMOLECULAR-DYNAMICS-
dc.subject.keywordPlusPREFERENTIAL SOLVATION-
dc.subject.keywordPlusTEMPERATURE-DEPENDENCE-
dc.subject.keywordPlusLOCAL SUBSTRUCTURES-
dc.subject.keywordPlusAQUEOUS-SOLUTIONS-
dc.subject.keywordPlusAMINO-ACIDS-
dc.subject.keywordPlusFORCE-FIELD-
Appears in Collections:
Center for Molecular Spectroscopy and Dynamics(분자 분광학 및 동력학 연구단) > 1. Journal Papers (저널논문)
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