Web Release Date: April 26,
NMR Solvent Shifts of Adenine in Aqueous Solution from Hybrid QM/MM Molecular Dynamics Simulations
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Max-Planck-Institute for Polymer Research, Ackermannweg 10, 55128 Mainz, Germany, and Institut des Sciences et Ingénierie Chimiques, Ecoles Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland
Received: November 3, 2006
In Final Form: March 8, 2007
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.
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