A Theoretical Study on Redox Potential and p<i>K</i><sub>a</sub> of [2Fe-2S] Cluster Model from Iron-Sulfur Proteins

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Abstract

<p>Iron-sulfur proteins are essential in several biological processes, such as electron transfers in photosystems and respiratory chains. The range of redox potentials of these proteins are so wide that many substrates can interact with them. Thus, the redox potentials of the iron-sulfur proteins are crucial to facilitate the process. This study aims to investigate the redox potential of iron-sulfur proteins with [2Fe-2S] core by using two typical exchange-correlation functionals in density functional theory (DFT), i.e., B3LYP and M06, with and without the diffuse function. Since it involves transition metals, several types of spin approximation were also explored, such as high spin (HS), low spin (LS), approximated spin projection (AP), and J coupling parameter (JC) methods. We found that the diffuse function contributes to improving the accuracy. We also found that M06 functional produced more accurate results than B3LYP. The best result is obtained for AP UM06/6-31++G(d,p) with the absolute error of 0.01 V.</p>

Journal

  • Bulletin of the Chemical Society of Japan

    Bulletin of the Chemical Society of Japan 91(9), 1451-1456, 2018

    The Chemical Society of Japan

Codes

  • NII Article ID (NAID)
    130007484186
  • NII NACSIS-CAT ID (NCID)
    AA00580132
  • Text Lang
    ENG
  • ISSN
    0009-2673
  • NDL Article ID
    029212443
  • NDL Call No.
    Z53-B35
  • Data Source
    NDL  J-STAGE 
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