title: NMR solvent shifts of adenine in aqueous solution from hybrid QM/MM molecular dynamics simulations.
abstract: We present first principles calculations of the NMR solvent shift of adenine in aqueous solution. The calculations are based on snapshots sampled from a molecular dynamics simulation, which were obtained via a hybrid quantum-mechanical/mechanical modeling approach, using an all-atom force field (TIP3P). We find that the solvation via the strongly fluctuating hydrogen bond network of water leads to nontrivial changes in the NMR spectra of the solutes regarding the ordering of the resonance lines. Although there are still sizable deviations from experiment, the overall agreement is satisfactory for the 1H and 15N NMR shifts. Our work is another step toward a realistic first-principles prediction of NMR chemical shifts in complex chemical environments.
authors: Max-Planck-Institute for Polymer Research, Ackermannweg 10, 55128 Mainz, Germany.
authors: Sittipong
authors: S
authors: Komin
authors: Christian
authors: C
authors: Gossens
authors: Ivano
authors: I
authors: Tavernelli
authors: Ursula
authors: U
authors: Rothlisberger
authors: Daniel
authors: D
authors: Sebastiani
mesh_terms: D000225:Adenine / Q000737:chemistry*; D006860:Hydrogen Bonding; D009682:Magnetic Resonance Spectroscopy / Q000379:methods*; D008958:Models, Molecular; D015394:Molecular Structure; D012996:Solutions / Q000737:chemistry*; D012997:Solvents / Q000737:chemistry*; D014867:Water
chemical_list: D012996:Solutions; D012997:Solvents; D014867:Water; D000225:Adenine