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  1. 1 Acta Biochimica Polonica

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  1. 1 2001

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  1. 1 Adamiak R. W.

  2. 1 Bielecki Ł.

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Structure and dynamics of a DNA duplex containing single a-anomeric deoxyadenosine residue.

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Bielecki Ł., Adamiak R. W.
|
2001
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vol. 48
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issue 1
103-111
EN
Structure and dynamics of an undecamer DNA duplex containing a single α-anomeric deoxyadenosine residue placed in opposition to a thymidine unit have been studied using simulation of molecular dynamics in aqueous solution. Despite several noticeable deviations from the B-DNA duplex structure caused by the anomerisation, such as: West type puckering of the α-anomeric sugar, disrupted base stacking pattern and unstable duplex bending, the formation of a non-classical α-dA-T pair was observed. A novel way of visual presentation of trajectory data allowing high throughput screening of the conformational parameters is presented.
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