A molecular dynamics simulation of double-helical B-DNA including counterions and water.
نویسندگان
چکیده
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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عنوان ژورنال:
- Proceedings of the National Academy of Sciences of the United States of America
دوره 82 19 شماره
صفحات -
تاریخ انتشار 1985