Intrinsic Property of Flavin Mononucleotide Controls its Optical Spectra in Three Redox States

被引:10
作者
Ai, Yue-jie [2 ]
Tian, Guangjun [2 ]
Liao, Rong-zhen [3 ]
Zhang, Qiong [2 ]
Fang, Wei-hai [1 ]
Luo, Yi [2 ,4 ]
机构
[1] Beijing Normal Univ, Coll Chem, Beijing 100875, Peoples R China
[2] Royal Inst Technol, Sch Biotechnol, S-10691 Stockholm, Sweden
[3] Stockholm Univ, Dept Organ Chem, S-10691 Stockholm, Sweden
[4] Univ Sci & Technol China, Heifei Natl Lab Phys Sci Microscale, Hefei 230026, Anhui, Peoples R China
关键词
density functional calculations; flavin mononucleotides; flavodoxins; redox chemistry; vibrational resolved spectroscopy; DENSITY-FUNCTIONAL THEORY; CONFORMATIONAL DYNAMICS; FLAVODOXIN; OXIDATION; MOLECULES;
D O I
10.1002/cphc.201100663
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Self-centered flavins: The actual profiles of optical spectra for flavin mononucleotide (FMN, see picture) were calculated using first-principles methods with the inclusion of vibration progressions. An excellent agreement with the experimental spectra shows that while specific short-range interactions are negligible in the determination of the optical spectra of FMN in three different redox states, the natural structures and intrinsic electronic excitations play an important role. Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
引用
收藏
页码:2899 / 2902
页数:4
相关论文
共 19 条
  • [1] Importance of the Intramolecular Hydrogen Bond on the Photochemistry of Anionic Hydroquinone (FADH-) in DNA Photolyase
    Ai, Yue-Jie
    Zhang, Feng
    Chen, Shu-Feng
    Luo, Yi
    Fang, Wei-Hai
    [J]. JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2010, 1 (04): : 743 - 747
  • [2] Mapping Solvation Dynamics at the Function Site of Flavodoxin in Three Redox States
    Chang, Chih-Wei
    He, Ting-Fang
    Guo, Lijun
    Stevens, Jeffrey A.
    Li, Tanping
    Wang, Lijuan
    Zhong, Dongping
    [J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2010, 132 (36) : 12741 - 12747
  • [3] New developments in the polarizable continuum model for quantum mechanical and classical calculations on molecules in solution
    Cossi, M
    Scalmani, G
    Rega, N
    Barone, V
    [J]. JOURNAL OF CHEMICAL PHYSICS, 2002, 117 (01) : 43 - 54
  • [4] Time-dependent density functional theory for molecules in liquid solutions
    Cossi, M
    Barone, V
    [J]. JOURNAL OF CHEMICAL PHYSICS, 2001, 115 (10) : 4708 - 4717
  • [5] A new ONIOM implementation in Gaussian98.: Part I.: The calculation of energies, gradients, vibrational frequencies and electric field derivatives
    Dapprich, S
    Komáromi, I
    Byun, KS
    Morokuma, K
    Frisch, MJ
    [J]. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 1999, 461 : 1 - 21
  • [6] Frisch M. J., 2016, Gaussian 03 Revision B.03
  • [7] Light-Induced Conformational Change and Product Release in DNA Repair by (6-4) Photolyase
    Kondoh, Masato
    Hitomi, Kenichi
    Yamamoto, Junpei
    Todo, Takeshi
    Iwai, Shigenori
    Getzoff, Elizabeth D.
    Terazima, Masahide
    [J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2011, 133 (07) : 2183 - 2191
  • [8] Simulations of vibronic profiles in two-photon absorption
    Macak, P
    Luo, Y
    Ågren, H
    [J]. CHEMICAL PHYSICS LETTERS, 2000, 330 (3-4) : 447 - 456
  • [9] Density functional theory study of vibronic structure of the first absorption Qx band in free-base porphin
    Minaev, Boris
    Wang, Yan-Hua
    Wang, Chuan-Kui
    Luo, Yi
    Agren, Hans
    [J]. SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2006, 65 (02) : 308 - 323
  • [10] MULLER F, 1983, TOP CURR CHEM, V108, P71