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• W1971428580 abstract "Self-stacking of four DNA bases, adenine (A), cytosine (C), guanine (G) and thymine (T), and their cross-stacking with (5,5) as well as (10,0) single walled carbon nanotubes (SWCNTs) were extensively investigated with a novel hybrid DFT method, MPWB1K/cc-pVDZ. The binding energies were further corrected with MP2/6-311++G(d,p) method in both gas phase and aqueous solution, where the solvent effects were included with conductor-like polarized continuum model (CPCM) model and UAHF radii. The strongest self-stacking of G and A takes displaced antiparallel configuration, but undisplaced or “eclipsed” antiparallel configuration is the most stable for C and T. In gas phase the self-stacking of nucleobases decreases in the sequence G > A>C > T, while because of quite different solvent effects their self-stacking in aqueous solution exhibits a distinct sequence A > G > T > C. For a given base, cross-stacking is stronger than self-stacking in both gas phase and aqueous solution. Binding energy for cross-stacking in gas phase varies as G > A> T > C for both (10,0) and (5,5) SWCNTs, and the binding of four nucleobases to (10,0) is slightly stronger than to (5,5) SWCNT by a range of 0.1−0.5 kcal/mol. The cross-stacking in aqueous solution varies differently from that gas phase: A > G > T > C for (10,0) SWCNT and G > A > T > C for (5,5) SWCNT. It is suggested that the ability of nucleobases to disperse SWCNT depends on relative strength (ΔΔEbinsol) of self-stacking and cross-stacking with SWCNT in aqueous solution. Of the four investigated nucleobases thymine (T) exhibits the highest ΔΔEbinsol, which can well explain the experimental finding that T more efficiently functionalizes SWCNT than C and A." @default.
• W1971428580 created "2016-06-24" @default.
• W1971428580 creator A5056334408 @default.
• W1971428580 date "2008-08-23" @default.
• W1971428580 modified "2023-09-27" @default.
• W1971428580 title "Theoretical Evidence for the Stronger Ability of Thymine to Disperse SWCNT than Cytosine and Adenine: Self-Stacking of DNA Bases vs Their Cross-Stacking with SWCNT" @default.
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• W1971428580 doi "https://doi.org/10.1021/jp803917t" @default.
• W1971428580 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/2570535" @default.
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• W1971428580 hasPublicationYear "2008" @default.
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