期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 13, 期 36, 页码 16395-16403出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c1cp21110b
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资金
- German Research Foundation (DFG) [SE 1008/5, SE 1008/6]
- Northern German Supercomputing Alliance (HLRN) [HLRN/bec00061]
The molecular probe N-methyl-6-quinolone (MQ) gives experimental access to its local chemical environment, e. g. inside a biomolecule. Using ab initio molecular dynamics (MD), it is possible to simulate the time evolution of the Stokes shift as a function of the actual atomistic coupling to the surrounding hydrogen bond network and thus obtain a comprehensive view of the local environment. In contrast to ground state ab initio MD simulations, the choice of a method for excited state MD is nontrivial. Here, we develop a simple and accurate model for the solvation dynamics of MQ in its first excited state.
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