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Theoretical Studies on Complexes of Calcium Ion with Amino Acids

Chemical Research in Chinese Universities 2014年第1期30卷 125-129页

作者： QIN Penghua LU Wencai QIN Wei ZHANG Wei XIE Hui State Key Laboratory of Theoretical and Computational Chemistry Institute of Theoretical Chemistry Jilin University Changchun 130021 P R. China Growing Base for State Key Laboratory of Fiber Materials and Modern Textile College of Physical Science Qingdao University Qingdao 266071 P. R. China

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）//mp2/6-3 1G（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 *** spectra of Gln-Ca2＋ and Asn-Ca2＋ complexes were calculated and compared well with the available *** 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.

关键词： Amino acid Calcium ion complex mp2 calculation

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The Weak Interaction on CO_2...CO van der Waals Complex: A Theoretical Study

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Chemical Research in Chinese Universities 2003年第1期19卷 94-99页

作者： CAO Zhao-hua BU Yu-xiang 等 InstituteofTheoreticalChemistry ShandongUniversityJinan250100P.R.China DepartmentofChemistry QufuNormaluniversityQufu273165P.R.China

The geometries of van der Waals complex CO 2...CO were optimized at DFT and second order Moller Plesset perturbation(mp2) levels with the large basis set, three stable structures were found. The most stable structure has a T shape geometry in which the CO lies along the C 2 axis of CO 2, with the two C atoms direct contact and R (C...C)=0 3227 nm. The corresponding energies of the most stable structure were calculated by means of mp2, mp4D, mp4DQ, mp4SDTQ, mp4SDQ, CCSD and CCSD(T) methods. The BSSE(basis set superposition error) was eliminated by the Boys Bernardi counterpoise correction(CP) method. According to thermodynamics data, van der Waals complex CO 2...CO can be found at a low temperature and/or a high pressure. There is a little charge transferred between the two interacted subunits. In the most stable structure, CO 2 is the acceptor and CO is the donor.

关键词： CO 2...CO van der Waals complex Weak interaction mp2 calculation DFT calculation

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