胰岛素分子相互作用能的计算  

The Calculation of the Interaction Between Insulin Molecules

作　　者：邵俊[1] 温元凯[2] 李振民[3] Shao Jun;Wen Yuankai;Li Zhenmin(The University of Science and Technology of Shanghai,Shanghai;The University of Science and Technology of China,Hefei;The Electronic Computer Technical Centre of Shanghai Railway Bereau,Shanghai)

机构地区：[1]上海科学技术大学化学系 [2]中国科学技术大学化学系 [3]上海铁路局电子计算所

出　　处：《高等学校化学学报》1988年第5期529-530,共2页Chemical Journal of Chinese Universities

摘　　要：胰岛素分子间的相互作用是人们所关心的一个课题,它对探讨胰岛素及其类似物与受休的相互作用和它们在溶液中的行为有着重要的意义,本文在前文工作的基础上,计算了两个胰岛素分子在不同距离和不同取向时的相互作用能,并试图对上述问题的研究提供线索。 我们从胰岛素两聚体的晶体结构数据出发,找出两个单体分子相距最近的三对点,求其中点坐标,在过该三点的平面上作一条垂线,作为分子间平移和转动的参考轴。On the basis of zero differential overlap and the monopole model, the interaction energies between two insulin molecules have been calculated when they get close each other. It is shown that the energy of the whole system decrease continually as two molecules approach at a definite direction. The energy decreases until the stable position is arrived, namely θ= 0°, d= -0.5A. The calculated data are very similar to the position the crystal structure data present. If they are forced to close each other, the energy, especially the repulsive force will increase rapidly. The total interaction energy and its constitutes at different distance and orientation are analysed.

关 键 词：胰岛素 分子相互作用能 稳定平衡点 

分 类 号：R58[医药卫生—内分泌]