title: Unraveling the correlated dynamics of the double hydrogen bonds of nucleic acid base pairs in solution.
abstract: Quantum mechanics/molecular mechanics hybrid simulations (CPMD/GROMOS) of nonlinear infrared spectra are performed for a modified adenine-uracil base pair in CDCl(3) solution. Employing a mapping between hydrogen bond distances and fundamental as well as overtone transition frequencies on the basis of on-the-fly snapshot potential energy curves, energy gap correlation functions are established. These correlation functions are utilized to determine pump-probe and two-dimensional photon echo spectra. Analysis of the latter yields off-diagonal peaks signifying correlated fluctuations of the N-H···N and N-H···O hydrogen bonds.
authors.affiliation: Institut für Physik, Universität Rostock, D-18051 Rostock, Germany.
authors.forename: Yun-an
authors.initials: YA
authors.lastname: Yan
authors.forename: Oliver
authors.initials: O
authors.lastname: Kühn
mesh_terms: D000225:Adenine / Q000737:chemistry*; D020029:Base Pairing; D006860:Hydrogen Bonding; D056004:Molecular Dynamics Simulation; D011789:Quantum Theory; D012996:Solutions; D013055:Spectrophotometry, Infrared; D014498:Uracil / Q000737:chemistry*
chemical_list: D012996:Solutions; D014498:Uracil; D000225:Adenine