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Theoretical studies on complexes of calcium ion with amino acids

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Abstract

The complexes formed by calcium ion and 12 common amino acids were investigated systematically in the gas phase at the level of MP2/6-311++G(d,p)//MP2/6-31G(d,p). The results show that the salt-bridge structure is the most preferred motif for Ca2+ binding aliphatic amino acids without heteroatom in the side chain, while charge-solvated(CS) structure is the most preferred motif for Ca2+ binding other amino acids except for glutamine and lysine. IR spectra of Gln-Ca2+ and Asn-Ca2+ complexes were calculated and compared well with the available experiments. From the study in aqueous solution, the bidentate salt-bridge structure was determined to be the most favorable for all the twenty kinds of amino acids to chelate Ca2+ to both the oxygen atoms of the negatively carboxylate group in the backbone.

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Authors and Affiliations

  1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun, 130021, P. R. China

    Penghua Qin, Wencai Lü, Wei Zhang & Hui Xie

  2. Growing Base for State Key Laboratory of Fiber Materials and Modern Textile, College of Physical Science, Qingdao University, Qingdao, 266071, P. R. China

    Wencai Lü & Wei Qin

Authors
  1. Penghua Qin
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  2. Wencai Lü
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  3. Wei Qin
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  4. Wei Zhang
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  5. Hui Xie
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Correspondence to Wencai Lü.

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Supported by the National Natural Science Foundation of China(No. 21273122).

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Qin, P., Lü, W., Qin, W. et al. Theoretical studies on complexes of calcium ion with amino acids. Chem. Res. Chin. Univ. 30, 125–129 (2014). https://doi.org/10.1007/s40242-014-3303-z

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  • DOI: https://doi.org/10.1007/s40242-014-3303-z

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