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Theoretical study of interactions between human adult hemoglobin and acetate ion by polarizable force field and fragmentation quantum chemistry methods

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Abstract

A series of theoretical approaches, including conventional FF03 and FF03-based polarization model, as well as the generalized energy-based fragmentation (GEBF) quantum chemistry method, have been applied to investigate the interactions between acetate ion (CH3COO−) and the α-subunit of human adult hemoglobin (designated as Hb-α) at four binding sites (Lys16, Lys90, Arg92, and Lys127), respectively. The FF03-based polarizable force fields show that the interaction energies between the CH3COO− group and Hb-α follow the trend of Arg92 > Lys127 > Lys90 > Lys16. The complexation of CH3COO− with Hb-α is governed by the long-range electrostatic interactions and steric effect.

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Authors and Affiliations

  1. School of Chemistry and Chemical Engineering, Institute of Theoretical and Computational Chemistry, Key Laboratory of Mesoscopic Chemistry of MOE, Nanjing University, Nanjing, 210093, China

    XiuFen Yan, Nan Jiang & Jing Ma

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  1. XiuFen Yan
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  2. Nan Jiang
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  3. Jing Ma
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Correspondence to Jing Ma.

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Supported by the National Natural Science Foundation of China (Grant No. 20825312), National Basic Research Program (Grant No. 2004CB719901), and the Fok Ying Tong Education Foundation (Grant No. 111013)

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Yan, X., Jiang, N. & Ma, J. Theoretical study of interactions between human adult hemoglobin and acetate ion by polarizable force field and fragmentation quantum chemistry methods. Sci. China Ser. B-Chem. 52, 1925–1931 (2009). https://doi.org/10.1007/s11426-009-0273-y

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  • DOI: https://doi.org/10.1007/s11426-009-0273-y

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