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Proceedings of the National Academy of Sciences of the United States of America logoLink to Proceedings of the National Academy of Sciences of the United States of America
. 1985 Oct;82(19):6537–6540. doi: 10.1073/pnas.82.19.6537

A molecular dynamics simulation of double-helical B-DNA including counterions and water.

G L Seibel, U C Singh, P A Kollman
PMCID: PMC390752  PMID: 3863112

Abstract

We present the results of an atomic level molecular dynamical simulation of a 5-base-pair fragment of double-helical DNA with inclusion of water and sodium counterions and a complete description of their electrostatic interactions. The shape of the double helix is preserved throughout the simulation, and the helix repeat is calculated to be 10.0, in reasonable agreement with experimental results. The most flexible conformational angles in the structure are the glycosidic angle and the sugar pucker.

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Selected References

These references are in PubMed. This may not be the complete list of references from this article.

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