title: Density functional theory reveals an increase in the amino 1H chemical shift in guanine due to hydrogen bonding with water.
abstract: Electronic structure calculations underestimate the chemical shift of the non H-bonded amino proton 1H22 in isolated G-quartet structures. The current work shows that this underestimation is due to the absence of a water environment in the calculations: coordination of at least two water molecules is required to obtain good agreement with experiment. The results indicate how improved agreement between calculated and experimental (solution-phase) NMR data can be obtained.
authors.affiliation: Chemistry Department, University College London, London WC1H 0AJ, United Kingdom. tanja.vanmourik@st-andrews.ac.uk
authors.forename: Tanja
authors.initials: T
authors.lastname: van Mourik
mesh_terms: D004247:DNA / Q000737:chemistry*; D006147:Guanine / Q000737:chemistry*; D006859:Hydrogen / Q000737:chemistry*; D006860:Hydrogen Bonding; D009682:Magnetic Resonance Spectroscopy; D008956:Models, Chemical; D008962:Models, Theoretical; D009690:Nucleic Acid Conformation; D014867:Water / Q000737:chemistry*
chemical_list: D014867:Water; D006147:Guanine; D006859:Hydrogen; D004247:DNA