Utilize este identificador para referenciar este registo:
https://hdl.handle.net/1822/13452
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Campo DC | Valor | Idioma |
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dc.contributor.author | Vila Verde, A. | - |
dc.contributor.author | Campen, R. Kramer | - |
dc.date.accessioned | 2011-09-05T14:39:30Z | - |
dc.date.available | 2011-09-05T14:39:30Z | - |
dc.date.issued | 2011 | - |
dc.identifier.issn | 1520-6106 | por |
dc.identifier.uri | https://hdl.handle.net/1822/13452 | - |
dc.description.abstract | Molecular level insight into water structure and structural dynamics near proteins, lipids and nucleic acids is critical to the quantitative understanding of many biophysical processes. Un- fortunately, understanding hydration and hydration dynamics around such large molecules is challenging because of the necessity of deconvoluting the effects of topography and chemical heterogeneity. Here we study, via classical all atom simulation, water structure and structural dynamics around two biologically relevant solutes large enough to have significant chemical and topological heterogeneity but small enough to be computationally tractable: the disaccharides Kojibiose and Trehalose. We find both molecules to be strongly amphiphilic (as quantified from normalized local density fluctuations) and to induce nonuniform local slowdown in water translational and rotational motion. Detailed analysis of the rotational slowdown shows that while the rotational mechanism is similar to that previously identified in other aqueous systems by Laage, Hynes and coworkers, two novel characteristics are observed: broadening of the transition state during hydrogen bond exchange (water rotation) and a subpopulation of water for which rotation is slowed because of hindered access of the new accepting water molecule to the transition state. Both of these characteristics are expected to be generic features of water rotation around larger biomolecules and, taken together, emphasize the difficulty in transferring insight into water rotation around small molecules to much larger amphiphilic solutes. | por |
dc.description.sponsorship | This work is part of the research program of the “Stichting voor Fundamenteel Onderzoek der Materie (FOM)” which is financially supported by the “Nederlandse organisatie voor Wetenschap- pelijk Onderzoek (NWO)”. Further financial support was provided by a Marie Curie Incoming International Fellowship (RKC). We gratefully acknowledge SARA, the Dutch center for high- performance computing, for computational time and Huib Bakker and Daan Frenkel for useful critical reviews on an earlier version of this work. We thank two anonymous reviewers for their excellent work, especially for bringing to our attention calculations done on the transition state geometry of dimers and the overstructuring of the O-O radial distribution function of SPC/E water. | por |
dc.language.iso | eng | por |
dc.publisher | ACS Publications | por |
dc.rights | openAccess | por |
dc.title | Disaccharide topology induces slow down in local water dynamics | por |
dc.type | article | por |
dc.peerreviewed | yes | por |
sdum.publicationstatus | published | por |
oaire.citationStartPage | 7069 | por |
oaire.citationEndPage | 7084 | por |
oaire.citationIssue | 21 | por |
oaire.citationTitle | The Journal of Physical Chemistry B | por |
oaire.citationVolume | 115 | por |
dc.identifier.doi | 10.1021/jp112178c | por |
dc.subject.wos | Science & Technology | por |
sdum.journal | Journal of Physical Chemistry B | por |
Aparece nas coleções: | CDF - FCT - Artigos/Papers (with refereeing) |
Ficheiros deste registo:
Ficheiro | Descrição | Tamanho | Formato | |
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repos-AC6.pdf | JPCB2011 | 3,14 MB | Adobe PDF | Ver/Abrir |