title: Geometric correlations and infrared spectrum of adenine-uracil hydrogen bonds in CDCl(3) solution.
abstract: Hybrid QM/MM molecular dynamics simulations have been carried out for the Watson-Crick base pair of 9-ethyl-8-phenyladenine and 1-cyclohexyluracil in deuterochloroform solution at room temperature. Trajectories are analyzed paying special attention to the geometric correlations within the N-HN and N-HO hydrogen bonds in the base pair. Even though the two hydrogen bonds are only approximately linear and the heterocycles are tilted with respect to each other, hydrogen bond and N-H lengths follow a simple empirical correlation based on Pauling's valence bond order model. In order to describe the IR line shape of the two NH-stretching vibrations, the correlation between their fundamental transition frequencies and the hydrogen bond lengths is exploited. This facilitates efficient evaluation of the fluctuating transition frequencies along the QM/MM trajectory which allows the determination of the line shape function.
authors: Institut für Physik, Universität Rostock, D-18051 Rostock, Germany.
authors: Yun-An
authors: YA
authors: Yan
authors: Oliver
authors: O
authors: Kühn
mesh_terms: D000225:Adenine / Q000737:chemistry*; D000465:Algorithms; D002725:Chloroform / Q000737:chemistry*; D003903:Deuterium / Q000737:chemistry*; D006860:Hydrogen Bonding; D056004:Molecular Dynamics Simulation; D011789:Quantum Theory; D013055:Spectrophotometry, Infrared; D014498:Uracil / Q000737:chemistry*
chemical_list: D014498:Uracil; D002725:Chloroform; D003903:Deuterium; D000225:Adenine