【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.更多还原

【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.更多还原