Phosphorus chemical shifts in a nucleic acid backbone from combined molecular dynamics and density functional calculations

A comprehensive quantum chemical analysis is used for studying the impact of the backbone torsion angles on [super 31]P chemical shifts in DNAs. The [super 31]P chemical shifts is dominated by the torsion angles and the presence of the explicit solvent has led to a damping and a 2-3 ppm upfield shift of the torsion angle dependences.