Theoretical Studies on Complexes of Calcium Ion with Amino Acids

doi:10.1007/s40242-014-3303-z

高等学校化学研究 ›› 2014, Vol. 30 ›› Issue (1): 125-129.doi: 10.1007/s40242-014-3303-z

Theoretical Studies on Complexes of Calcium Ion with Amino Acids

QIN Penghua¹, LÜ Wencai^1,2, QIN Wei², ZHANG Wei¹, XIE Hui¹

1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130021, P. R. China;
2. Growing Base for State Key Laboratory of Fiber Materials and Modern Textile, College of Physical Science, Qingdao University, Qingdao 266071, P. R. China

收稿日期:2013-07-15 修回日期:2013-09-06 出版日期:2014-02-01 发布日期:2013-09-24
通讯作者: LÜ Wencai,E-mail:wencailu@jlu.edu.cn E-mail:wencailu@jlu.edu.cn
基金资助:
Supported by the National Natural Science Foundation of China(No. 21273122).

Theoretical Studies on Complexes of Calcium Ion with Amino Acids

QIN Penghua¹, LÜ Wencai^1,2, QIN Wei², ZHANG Wei¹, XIE Hui¹

1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130021, P. R. China;
2. Growing Base for State Key Laboratory of Fiber Materials and Modern Textile, College of Physical Science, Qingdao University, Qingdao 266071, P. R. China

Received:2013-07-15 Revised:2013-09-06 Online:2014-02-01 Published:2013-09-24
Contact: LÜ Wencai,E-mail:wencailu@jlu.edu.cn E-mail:wencailu@jlu.edu.cn
Supported by:
Supported by the National Natural Science Foundation of China(No. 21273122).

摘要/Abstract

摘要：

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 favo-rable for all the twenty kinds of amino acids to chelate Ca²⁺ to both the oxygen atoms of the negatively carboxylate group in the backbone.

关键词: Amino acid, Calcium ion complex, MP2 calculation

Abstract:

Key words: Amino acid, Calcium ion complex, MP2 calculation

QIN Penghua, LÜ Wencai, QIN Wei, ZHANG Wei, XIE Hui. Theoretical Studies on Complexes of Calcium Ion with Amino Acids[J]. 高等学校化学研究, 2014, 30(1): 125-129.

QIN Penghua, LÜ Wencai, QIN Wei, ZHANG Wei, XIE Hui. Theoretical Studies on Complexes of Calcium Ion with Amino Acids[J]. Chemical Research in Chinese Universities, 2014, 30(1): 125-129.

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Theoretical Studies on Complexes of Calcium Ion with Amino Acids

Theoretical Studies on Complexes of Calcium Ion with Amino Acids

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