期刊
CHEMICAL PHYSICS
卷 389, 期 1-3, 页码 35-38出版社
ELSEVIER
DOI: 10.1016/j.chemphys.2011.07.020
关键词
Flavin mononucleotide; QM/MM; Optical absorption; TDDFT
资金
- European Community [211956]
- IRSES [246937]
- Swiss National Science Foundation [PP02_118930]
We investigate the optical properties of flavin mononucleotide (FMN) as chromophore of a bacterial protein. FMN is studied both in the oxidized and anionic state, by combining hybrid quantum mechanics/molecular mechanics (QM/MM) dynamics with time-dependent density functional theory (TDDFT). Our first-principles calculations show that the inclusion of the protein biological environment is crucial to reproduce the experimental optical spectra. (C) 2011 Elsevier B.V. All rights reserved.
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