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JOURNAL ARTICLE
RESEARCH SUPPORT, NON-U.S. GOV'T
A QM/MM MD insight into photodynamics of hypoxanthine: distinct nonadiabatic decay behaviors between keto-N7H and keto-N9H tautomers in aqueous solution.
Physical Chemistry Chemical Physics : PCCP 2014 August 8
Extensive ab initio surface-hopping dynamics simulations have been used to explore the excited-state nonadiabatic decay of two biologically relevant hypoxanthine keto-N7H and keto-N9H tautomers in aqueous solution. QM/MM calculations and QM/MM-based MD simulations predict different hydrogen bonding networks around these nucleobase analogues, which influence their photodynamical properties remarkably. Furthermore, different solvent effects on the conical intersection formation of keto-N7H and keto-N9H were found in excited-state MD simulations, which also change the lifetimes of the excited states. In comparison with the gas-phase situation, the S1 → S0 nonradiative decay of keto-N7H is slightly faster, while this decay process of keto-N9H becomes much slower in water. The presence of π-electron hydrogen bonds in the solvated keto-N7H is considered to facilitate the S1 → S0 nonradiative decay process.
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