ArticleJournal of computer-aided molecular design2026
DFT and TD-DFT insights into the conformational, electronic, and spectral properties of purine-based glycol nucleic acid (GNA) monophosphates and their Zn(II) coordination effects.
Article in Journal of computer-aided molecular design, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
The structurally simpler Glycol nucleic acids (GNAs) have been known to be chemically robust alternatives to canonical nucleic acids, but their conformational and electronic properties remain underexplored. In this work, density functional theory (DFT), time-dependent DFT (TD-DFT), and molecular docking were applied to purine-based GNAs and their Zn(II) complexes. Conformational analysis reveals alternative low-energy conformers with opposite nucleobase orientation relative to their crystal geometries. The Zn(II) coordination leads to reduction of orbital energy gap and increases dipole moment enhancing polarity and electron affinity of the GNA system. UV-vis analysis further identifies λ
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