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The conformational flexibility of nucleic acid bases paired in gas phase: A Car-Parrinello molecular dynamics study
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10.1063/1.4720352
/content/aip/journal/jcp/136/20/10.1063/1.4720352
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/20/10.1063/1.4720352

Figures

Image of FIG. 1.
FIG. 1.

The structure of Watson-Crick guanine-cytosine (GC), adenine-thymine (AT), and adenine-uracil (AU) base pair.

Image of FIG. 2.
FIG. 2.

Representation of conformational space for the six-membered ring.

Image of FIG. 3.
FIG. 3.

The population distribution of puckering degree (S) of pyrimidine rings in isolated and paired states. The dotted line is used to clarify the threshold value for a ring being planar (S ⩽ 0.1) or non-planar (S > 0.1) conformer.

Image of FIG. 4.
FIG. 4.

The population distribution of displacement of the exocyclic and endocyclic atoms of nucleic acid base pairs.

Tables

Generic image for table
Table I.

Population of different conformations of pyrimidine rings in nucleic pairs in gas phase.

Generic image for table
Table II.

Population of different conformations of imidazole rings in nucleic base pairs in gas phase.

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/content/aip/journal/jcp/136/20/10.1063/1.4720352
2012-05-24
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: The conformational flexibility of nucleic acid bases paired in gas phase: A Car-Parrinello molecular dynamics study
http://aip.metastore.ingenta.com/content/aip/journal/jcp/136/20/10.1063/1.4720352
10.1063/1.4720352
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