Dynamical aspects of supercooled TIP3P–water in the grooves of DNA

We 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 simila...

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Veröffentlicht in:	The Journal of chemical physics 2019-06, Vol.150 (23), p.235101-235101
Hauptverfasser:	dos Santos, M. A. F., Habitzreuter, M. A., Schwade, M. H., Borrasca, R., Antonacci, M., Gonzatti, G. K., Netz, P. A., Barbosa, M. C.
Format:	Artikel
Sprache:	eng
Schlagworte:	Autocorrelation functions Computer simulation Deoxyribonucleic acid DNA Fluid dynamics Grooves Hydrogen bonds Molecular dynamics Physical simulation
Online-Zugang:	Volltext
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