ABEEM／MM浮动电荷力场应用于血红素结构的研究  

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

作　　者：崔宝秋[1] 管清梅[1] 宫利东[1] 赵东霞[1] 杨忠志[1] 

机构地区：[1]辽宁师范大学化学化工学院

出　　处：《高等学校化学学报》2008年第3期585-590,共6页Chemical Journal of Chinese Universities

基　　金：国家自然科学基金(批准号:20633050,20403007)资助

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.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.

关 键 词：ABEEM/MM力场 血红素 几何结构 构象能 电荷分布 

分 类 号：O641[理学—物理化学]