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DC Field | Value | Language |
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dc.citation.endPage | 15343 | - |
dc.citation.number | 49 | - |
dc.citation.startPage | 15334 | - |
dc.citation.title | JOURNAL OF PHYSICAL CHEMISTRY B | - |
dc.citation.volume | 119 | - |
dc.contributor.author | Kashid, Somnath M. | - |
dc.contributor.author | Jin, Geun Young | - |
dc.contributor.author | Bagchi, Sayan | - |
dc.contributor.author | Kim, Yung Sam | - |
dc.date.accessioned | 2023-12-22T00:37:13Z | - |
dc.date.available | 2023-12-22T00:37:13Z | - |
dc.date.created | 2015-12-22 | - |
dc.date.issued | 2015-11 | - |
dc.description.abstract | Cosolvents strongly influence the solute-solvent interactions of biomolecules in aqueous environments and have profound effects on the stability and activity of several proteins and enzymes. Experimental studies have previously reported on the hydrogen-bond dynamics of water molecules in the presence of a cosolvent, but understanding the effects from a solute's perspective could provide greater insight into protein stability. Because carbonyl groups are abundant in biomolecules, the current study used 2D IR spectroscopy and molecular dynamics simulations to compare the hydrogen-bond dynamics of the solute's carbonyl group in aqueous solution, with and without the presence of DMSO as a cosolvent. 2D IR spectroscopy was used to quantitatively estimate the time scales of the hydrogen-bond dynamics of the carbonyl group in neat water and 1:1 DMSO/water solution. The 2D IR results show spectral signatures of a chemical exchange process: The presence of the cosolvent was found to lower the hydrogen-bond exchange rate by a factor of 5. The measured exchange rates were 7.50 X 10(11) and 1.48 X 10(11) s(-1) in neat water and 1:1 DMSO/water, respectively. Molecular dynamics simulations predict a significantly shorter carbonyl hydrogen-bond lifetime in neat water than in 1:1 DMSO/water and provide molecular insights into the exchange mechanism. The binding of the cosolvent to the solute was found to be accompanied by the release of hydrogen-bonded water molecules to the bulk. The widely different hydrogen-bond lifetimes and exchange rates with and without DMSO indicate a significant change in the ultrafast hydrogen-bond dynamics in the presence of a cosolvent, which, in turn, might play an important role in the stability and activity of biomolecules. | - |
dc.identifier.bibliographicCitation | JOURNAL OF PHYSICAL CHEMISTRY B, v.119, no.49, pp.15334 - 15343 | - |
dc.identifier.doi | 10.1021/acs.jpcb.5b08643 | - |
dc.identifier.issn | 1520-6106 | - |
dc.identifier.scopusid | 2-s2.0-84949604225 | - |
dc.identifier.uri | https://scholarworks.unist.ac.kr/handle/201301/17998 | - |
dc.identifier.url | http://pubs.acs.org/doi/10.1021/acs.jpcb.5b08643 | - |
dc.identifier.wosid | 000366339700024 | - |
dc.language | 영어 | - |
dc.publisher | AMER CHEMICAL SOC | - |
dc.title | Cosolvent Effects on Solute-Solvent Hydrogen-Bond Dynamics: Ultrafast 2D IR Investigations | - |
dc.type | Article | - |
dc.description.isOpenAccess | FALSE | - |
dc.relation.journalWebOfScienceCategory | Chemistry, Physical | - |
dc.relation.journalResearchArea | Chemistry | - |
dc.description.journalRegisteredClass | scie | - |
dc.description.journalRegisteredClass | scopus | - |
dc.subject.keywordPlus | DIMETHYLSULFOXIDE WATER MIXTURES | - |
dc.subject.keywordPlus | DIMETHYL-SULFOXIDE | - |
dc.subject.keywordPlus | MOLECULAR-DYNAMICS | - |
dc.subject.keywordPlus | PROTEIN STABILITY | - |
dc.subject.keywordPlus | LIQUID WATER | - |
dc.subject.keywordPlus | INFRARED-SPECTROSCOPY | - |
dc.subject.keywordPlus | NEUTRON-DIFFRACTION | - |
dc.subject.keywordPlus | BIOLOGICAL-SYSTEMS | - |
dc.subject.keywordPlus | 2D-IR SPECTROSCOPY | - |
dc.subject.keywordPlus | CHEMICAL-EXCHANGE | - |
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