| ABEEM/MM浮动电荷力场应用于血红素结构的研究 |
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| 引用本文： | 崔宝秋,管清梅,宫利东,赵东霞,杨忠志.ABEEM/MM浮动电荷力场应用于血红素结构的研究[J].高等学校化学学报,2008,29(3):585-590. |
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| 作者姓名： | 崔宝秋 管清梅 宫利东 赵东霞 杨忠志 |
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| 作者单位： | 1. 辽宁师范大学化学化工学院,大连,116029;锦州师范高等专科学校化学系,锦州,121000
2. 辽宁师范大学化学化工学院,大连,116029 |
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| 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.
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| 关 键 词： | ABEEM/MM力场 血红素 几何结构 构象能 电荷分布 |
| 文章编号： | 0251-0790（2008）03-0585-06 |
| 收稿时间： | 2007-02-09 |
| 修稿时间： | 2007年2月9日 |
Studies on the Heme Prosthetic Group's Geometry by ABEEM/MM Method |
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| CUI Bao-Qiu,GUAN Qing-Mei,GONG Li-Dong,ZHAO Dong-Xia,YANG Zhong-Zhi.Studies on the Heme Prosthetic Group's Geometry by ABEEM/MM Method[J].Chemical Research In Chinese Universities,2008,29(3):585-590. |
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| Authors: | CUI Bao-Qiu GUAN Qing-Mei GONG Li-Dong ZHAO Dong-Xia YANG Zhong-Zhi |
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| Institution: | College of Chemistry and Chemical Engineering, Liaoning Normal University, Dalian 116029, China;;Department of Chemistry, Jinzhou Teacher College, Jinzhou 121000, China |
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| 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. |
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| Keywords: | ABEEM/MM method Heme Geometry Conformational energy Charge distribution |
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