期刊
JOURNAL OF PHYSICAL CHEMISTRY B
卷 116, 期 27, 页码 7815-7820出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp303675h
关键词
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资金
- MICINN (Ministry of Science and Innovation, Spain)
- FEDER fund (European Fund for Regional Development) [CTQ 2011-26573, CTQ 2011-23441, UNGI08-4E-003, UNGI10-4E-801]
- Generalitat de Catalunya [SGR528]
- ICREA Funding Source: Custom
Because hole transfer, from nucleobases to amino acid residues in DNA-protein complexes can prevent oxidative damage of DNA in living cells, computational modeling of the process is of high interest. We performed MS-CASPT2 calculations of several model structures of pi-stacked guanine and indole and derived electron-transfer (ET) parameters for these systems using the generalized Mulliken-Hush (GMH) method. We show that the two-state model commonly applied to treat thermal ET between adjacent donor and acceptor is of limited use for the considered systems because of the small gap between the ground and first excited states in the indole radical cation. The ET parameters obtained within the two- state GMH scheme can deviate significantly from the corresponding matrix elements of the two state effective Hamiltonian based on the GMH treatment of three adiabatic states. The computed values of diabatic energies and electronic couplings provide benchmarks to assess the performance of less sophisticated computational methods.
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