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Density functional theory reveals an increase in the amino chemical shift in guanine due to hydrogen bonding with water
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10.1063/1.2400028
/content/aip/journal/jcp/125/19/10.1063/1.2400028
http://aip.metastore.ingenta.com/content/aip/journal/jcp/125/19/10.1063/1.2400028

Figures

Image of FIG. 1.
FIG. 1.

Atom labeling in the G-quartet complex.

Image of FIG. 2.
FIG. 2.

Guanine- structures optimized with . (a) . (b) . (c) . The sites where the water molecules bind to are given in parentheses.

Tables

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Table I.

Computed chemical shifts and spin-spin coupling constants in optimized guanine- structures. The counterpoise-corrected interaction energy is also listed. The rows labeled “no water” indicate that the NMR parameters are computed for a bare guanine at the geometry.

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/content/aip/journal/jcp/125/19/10.1063/1.2400028
2006-11-15
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Density functional theory reveals an increase in the amino H1 chemical shift in guanine due to hydrogen bonding with water
http://aip.metastore.ingenta.com/content/aip/journal/jcp/125/19/10.1063/1.2400028
10.1063/1.2400028
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