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- W2016209547 abstract "Molecular dynamics simulations on the sequence d(CGCGAATTCGCG)2 have been carried out using both united atom and all-atom representations, and starting the simulations both from a regular repeating B-DNA structure and from the x-ray single crystal B-DNA structure. An all-atom B-DNA simulation on the sequence d(GCGCGCGCGC)2 has also been carried out, in order to compare it with a previous united atom simulation. The helix repeats, H-bonding, sugar pucker profiles, and average torsional angles are all in the range observed in crystallographic and nmr studies for B-DNA helices. In some of the sequences, there is a significant bend in the DNA helices. The individual helix repeats, with focus on 3'CpG5' and 3'GpC5' units, show the opposite helix repeat to that suggested by Calladine's rules." @default.
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- W2016209547 date "1990-02-15" @default.
- W2016209547 modified "2023-09-23" @default.
- W2016209547 title "Simulations of the B-DNA molecular dynamics of d(CGCGAATTCGCG)2 and d(GCGCGCGCGC)2: An analysis of the role of initial geometry and a comparison of united and all-atom models" @default.
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- W2016209547 doi "https://doi.org/10.1002/bip.360290307" @default.
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