Computational Approach to Unravel the Role of Hydrogen Bonding in the Interaction of NAMI‑A with DNA Nucleobases and Nucleotides

Density functional theory method in combination with a continuum solvation model is used to understand the role of hydrogen bonding in the interactions of tertiary nitrogen centers of guanine and adenine with monoaqua and diaqua NAMI-A. In the case of adenine, the interaction of N3 with monoaqua NAM...

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Veröffentlicht in:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2018-10, Vol.122 (42), p.8397-8411
Hauptverfasser:	Das, Dharitri, Khan, Muntazir S, Barik, Gayatree, Avasare, Vidya, Pal, Sourav
Format:	Artikel
Sprache:	eng
Schlagworte:	Dimethyl Sulfoxide - analogs & derivatives Dimethyl Sulfoxide - chemistry DNA - chemistry Hydrogen Bonding Molecular Conformation Nucleotides - chemistry Organometallic Compounds - chemistry Quantum Theory
Online-Zugang:	Volltext
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