Proline induced disruption of the structure and dynamics of water

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dc.contributor.authorYu, DHen_AU
dc.contributor.authorHennig, Men_AU
dc.contributor.authorMole, RAen_AU
dc.contributor.authorLi, JCen_AU
dc.contributor.authorWheeler, Cen_AU
dc.contributor.authorStrassle, Ten_AU
dc.contributor.authorKearley, GJen_AU
dc.date.accessioned2014-06-06T05:55:06Zen_AU
dc.date.available2014-06-06T05:55:06Zen_AU
dc.date.issued2013-01-01en_AU
dc.date.statistics2014-06-06en_AU
dc.description.abstractWe use quasi-elastic neutron scattering spectroscopy to study the diffusive motion of water molecules at ambient temperature as a function of the solute molar fraction of the amino acid, proline. We validate molecular dynamics simulations against experimental quasielastic neutron scattering data and then use the simulations to reveal, and understand, a strong dependence of the translational self-diffusion coefficient of water on the distance to the amino acid molecule. An analysis based on the juxtaposition of water molecules in the simulation shows that the rigidity of proline imposes itself on the local water structure, which disrupts the hydrogen-bond network of water leading to an increase in the mean lifetime of hydrogen bonds. The net effect is some distortion of the proline molecule and a slowing down of the water mobility. © 2013, Royal Society of Chemistry.en_AU
dc.identifier.citationYu, D. H., Hennig, M., Mole, R. A., Li, J. C., Wheeler, C., Strassle, T., & Kearley, G. J. (2013). Proline induced disruption of the structure and dynamics of water. Physical Chemistry Chemical Physics, 15(47), 20555-20564. doi:10.1039/c3cp51874den_AU
dc.identifier.govdoc5406en_AU
dc.identifier.issn1463-9076en_AU
dc.identifier.issue47en_AU
dc.identifier.journaltitlePhysical Chemistry Chemical Physicsen_AU
dc.identifier.pagination20555-20564en_AU
dc.identifier.urihttp://dx.doi.org/10.1039/c3cp51874den_AU
dc.identifier.urihttp://apo.ansto.gov.au/dspace/handle/10238/5682en_AU
dc.identifier.volume15en_AU
dc.language.isoenen_AU
dc.publisherRoyal Society of Chemistryen_AU
dc.subjectProteinsen_AU
dc.subjectNeutronsen_AU
dc.subjectScatteringen_AU
dc.subjectWateren_AU
dc.subjectSpectroscopyen_AU
dc.subjectHydrogenen_AU
dc.titleProline induced disruption of the structure and dynamics of wateren_AU
dc.typeJournal Articleen_AU
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