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中文摘要：
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．
英文摘要：
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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