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Energetic and conformational aspects of A: T base-pair opening within the DNA double helix.
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posted on 2023-06-07, 19:07 authored by Emmanuel Giudice, Peter Varnai, Richard LaveryFree energy profiles of opening of a centrally placed A:T pair within a DNA oligomer exhibits two regimes: Elastic deformation due to hydrogen bond rupture and a roughly linear region due to loss of stacking and solvation. Thymine opens equally easily into the minor and major grooves, while adenine favors the major groove direction. No significant variations from canonical backbone conformations were observed; however base opening induces considerable changes in surrounding solvent distribution, leading finally to a water channel which passes through the double helix.
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Publication status
- Published
Journal
ChemPhysChemISSN
1439-4235Issue
11Volume
2Page range
673-677Department affiliated with
- Chemistry Publications
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- No
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- Yes
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2012-02-06Usage metrics
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