高等学校化学学报

高等学校化学学报

• 研究论文 • 上一篇    下一篇

ABEEM/MM浮动电荷力场应用于血红素结构的研究

崔宝秋1,2, 管清梅1, 宫利东1, 赵东霞1, 杨忠志1   

    1. 辽宁师范大学化学化工学院, 大连 116029;
    2. 锦州师范高等专科学校化学系, 锦州 121000
  • 收稿日期:2007-02-09 修回日期:1900-01-01 出版日期:2008-03-10 发布日期:2008-03-10
  • 通讯作者: 杨忠志

Studies on the Heme Prosthetic Group’s Geometry by ABEEM/MM Method

CUI Bao-Qiu1,2, GUAN Qing-Mei1, GONG Li-Dong1, ZHAO Dong-Xia1, YANG Zhong-Zhi1*   

    1. College of Chemistry and Chemical Engineering, Liaoning Normal University, Dalian 116029, China;
    2. Department of Chemistry, Jinzhou Teacher College, Jinzhou 121000, China
  • Received:2007-02-09 Revised:1900-01-01 Online:2008-03-10 Published:2008-03-10
  • Contact: YANG Zhong-Zhi

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被引次数

17

摘要： 运用拟合的参数, 应用ABEEM/MM浮动电荷力场对血红素分子结构进行了模拟. 结果表明, 该力场与CHARMM力场相比, 能更好地模拟晶体结构. 计算的ruffing构象能与B3LYP/6-31G*计算结果的线性相关系数在0.98以上, 同时表明血红素分子中twist-angle对ruffing构象具有明显影响. ABEEM/MM力场计算的细胞色素c552中血红素分子的电荷分布与CHARMM固定电荷力场的比较, 更准确地反映了血红素分子的电荷分布以及极化现象.

关键词: ABEEM/MM力场, 血红素, 几何结构, 构象能, 电荷分布

Abstract: Applying the developed parameters, the heme prosthetic group was simulated by the ABEEM/MM method. The results show that these simulations can reproduce better X-ray structures than CHARMM method. The distorted ruffing conformational energies obtained from the ABEEM/MM method agree well with those by B3LYP/6-31G* method. The linear correlation coefficient R is over 0.98. The investigations show that the twist-angles have important effects on the ruffing conformational energies. The accurate charge for Cytochrome c552 from ABEEM/MM method can be used to investigate better the polarization effects than those from CHARMM method.

Key words: ABEEM/MM method, Heme, Geometry, Conformational energy, Charge distribution

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