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

作　　者：YAN XiuFen JIANG Nan MA Jing 

机构地区：[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

出　　处：《Science China Chemistry》2009年第11期1925-1931,共7页中国科学（化学英文版）

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

摘　　要：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.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.

关 键 词：polarization model FRAGMENTATION QM method HEMOGLOBIN interaction 

分 类 号：R341[医药卫生—基础医学]