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dc.contributor.authorSantos, Maike Antonio Faustino dospt_BR
dc.contributor.authorHabitzreuter, Marco Antôniopt_BR
dc.contributor.authorSchwade, Marcelo Henriquept_BR
dc.contributor.authorBorrasca Neto, Rubenspt_BR
dc.contributor.authorAntonacci, Matheus Brisolapt_BR
dc.contributor.authorGonzatti, Guilherme Kilpppt_BR
dc.contributor.authorNetz, Paulo Augustopt_BR
dc.contributor.authorBarbosa, Marcia Cristina Bernardespt_BR
dc.date.accessioned2020-12-05T04:26:29Zpt_BR
dc.date.issued2019pt_BR
dc.identifier.issn0021-9606pt_BR
dc.identifier.urihttp://hdl.handle.net/10183/216103pt_BR
dc.description.abstractWe investigate by molecular dynamics simulations the mobility of the water located at the DNA minor and major grooves. We employ the TIP3P water model, and our system is analyzed for a range of temperatures 190–300 K. For high temperatures, the water at the grooves shows an Arrhenius behavior similar to that observed in the bulk water. At lower temperatures, a departure from the bulk behavior is observed. This slowing down in the dynamics is compared with the dynamics of the hydrogen of the DNA at the grooves and with the autocorrelation functions of the water hydrogen bonds. Our results indicate that the hydrogen bonds of the water at the minor grooves are highly correlated, which suggests that this is the mechanism for the slow dynamics at this high confinementen
dc.format.mimetypeapplication/pdfpt_BR
dc.language.isoengpt_BR
dc.relation.ispartofThe journal of chemical physics. New York. Vol. 150, no. 23 (June 2019), 235101, 7 p.pt_BR
dc.rightsOpen Accessen
dc.subjectDNApt_BR
dc.subjectÁguapt_BR
dc.subjectHidrogêniopt_BR
dc.subjectDinâmica molecularpt_BR
dc.titleDynamical aspects of supercooled TIP3P–water in the grooves of DNApt_BR
dc.typeArtigo de periódicopt_BR
dc.identifier.nrb001097724pt_BR
dc.type.originEstrangeiropt_BR


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