화학공학소재연구정보센터
Journal of Physical Chemistry B, Vol.108, No.22, 7458-7467, 2004
Ab initio molecular dynamics study of uracil in aqueous solution
The hydrogen bonding of uracil in aqueous solution is investigated using density functional based ab initio molecular dynamics simulation ("Car-Parrinello"). During the 7 ps trajectory, the solute was observed to be coordinated by a first hydration shell composed of up to nine water molecules. Six water molecules are hydrogen-bonded to the amide and carbonyl groups and three further water molecules are located on either side of the uracil ring with a tendency to approach the ring through pi-hydrogen bonding. The hydrogen bonding is characterized by the computation of a number of structural and dynamical correlation functions. To highlight the importance of the finite temperature bulk solvent, these results are compared to structures obtained by a number of previous structural studies of ground-state hydrated clusters. The analysis presented here is the structural complement to an ab initio molecular dynamics determination of the infrared absorption spectrum of aqueous uracil that has appeared as a separate publication (J. Phys. Chem. B 2003, 107, 10344).