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Atom labeling in the G-quartet complex.
Guanine- structures optimized with . (a) . (b) . (c) . The sites where the water molecules bind to are given in parentheses.
Computed chemical shifts and spin-spin coupling constants in optimized guanine- structures. The counterpoise-corrected interaction energy is also listed. The rows labeled “no water” indicate that the NMR parameters are computed for a bare guanine at the geometry.
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