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- W2033997776 abstract "The EcoRI DNA dodecamer d(CGCGAATTCGCG)2 was investigated by a 10 ns molecular dynamics simulation. The BII substate distribution within one strand is shown to give an alternating pattern and thus avoids two successive phosphates remaining simultaneously in the BII substate. Increased BII population (BI/BII ratio of 3.7 compared to 9.2 in a previous simulation) was observed by employing improved force field parameters derived recently by Cheatham et al. [Cheatham, T. E., III; Cieplak, P.; Kollman, P. A. J. Biomol. Struct. Dyn. 1999, 16, 845−862]. Furthermore, BI ⇌ BII conformational transitions are shown to correlate with the hydration pattern of the phosphate group, the sugar oxygen, and the minor and the major groove. Therefore, BI/BII substates can act as an additional conversation tool to transfer binding information from a drug ligand in the minor groove to a protein binding site in the major groove." @default.
- W2033997776 created "2016-06-24" @default.
- W2033997776 creator A5020906044 @default.
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- W2033997776 creator A5061582485 @default.
- W2033997776 creator A5065446091 @default.
- W2033997776 date "2001-10-01" @default.
- W2033997776 modified "2023-10-06" @default.
- W2033997776 title "B<sub>I</sub> ⇌ B<sub>II</sub> Substate Transitions Induce Changes in the Hydration of B-DNA, Potentially Mediating Signal Transduction from the Minor to Major Groove" @default.
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- W2033997776 doi "https://doi.org/10.1021/jp004046q" @default.
- W2033997776 hasPublicationYear "2001" @default.
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