Abstract
On-the-fly surface hopping nonadiabatic photodynamical simulations using hybrid quantum mechanical/molecular mechanical approach of 4-aminopyrimidine were performed to model the relaxation mechanism of adenine within DNA double strand. The surrounding bases do not affect the overall ring-puckering relaxation mechanisms significantly, however, interesting hydrogen-bond dynamics is observed. First, formation of intra-strand hydrogen bonds is found. It is shown that this effect speeds up the decay process. In addition, the Watson-Crick structure is altered by breaking one of the inter-strand hydrogen bonds also leading to a decrease of the life time.
Original language | English |
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Pages (from-to) | 631-643 |
Number of pages | 13 |
Journal | Collection of Czechoslovak Chemical Communications |
Volume | 76 |
Issue number | 6 |
DOIs | |
State | Published - 2011 |
Keywords
- Ab initio calculations
- Excited states
- Nucleic acids
- Photodynamics
- QM/MM method