堆积的腺嘌呤体系新失活通道的动力学模拟

doi:10.3866/PKU.WHXB20110337

Abstract

Abstract:

A semiclassical dynamics simulation study was undertaken to investigate the deactivation of the lowest excited state of π-stacked adenines, as induced by a laser pulse. Only one of the adenines was subjected to a laser pulse in this simulation. The simulation results show that the interaction between the excited adenines (A) and their unexcited neighbors (A′) increases significantly, followed by a shortening of the intermolecular distance. The interbases interaction leads to a new deactivated pathway in which atom C₂ in molecule A and atom C₂′ in molecule A′ are link to each other and form a “bonded excimer” intermediate. The lifetime of the “bonded excimer” intermediate is about 390 fs. The deformation of the pyrimidine ring at the C₂ atom and the displacement of the H₂′ atom away from the pyrimidine ring play a significant role in the deactivation process of the “bonded excimer” intermediate. After deactivation, the C₂－C₂′ dissociates and the released bond energy converts to molecular kinetic energy. Both adenine molecules return to the planar geometries of their ground states.

Key words: Adenine, Semiclassical dynamic simulation, Bonded excimer, Deactivation

YUAN Shuai, ZHANG Wen-Ying, LI An-Yang, ZHU Yi-Min, DOU Yu-Sheng. Dynamics Simulation of a New Deactivation Pathway for Stacked Adenines[J].Acta Phys. -Chim. Sin., 2011, 27(04): 825-830.

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Dynamics Simulation of a New Deactivation Pathway for Stacked Adenines

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