用从头算晶体轨道自洽法对无限Li链的计算——探讨蛋白质的半导性  

SEMICONDUCTIVE PROPERTIES OF PROTEINS BY CO-SCF

作　　者：姚新民[1] 李晓春 吴定国 张少平[1] 

机构地区：[1]武汉大学物理系

出　　处：《武汉大学学报（自然科学版）》1990年第4期46-54,共9页Journal of Wuhan University(Natural Science Edition)

摘　　要：蛋白质是多聚物,具有-CO-NH重复结构,其特性可用从头算的晶体轨道自洽(CO-SCF)法进行研究,但受计算量制约。本文对无限Li链计算的能带结构以及内层电子的能带特征,对探讨蛋白质的半导性有一定启迪作用。另外,这一计算结果直接构成Green函数法计算的初始信息。Proteins are polyploids with repetitive structure of -CO-NH. They can be studied by CO—SCF; but direct calculation is limited by computer capacity. In this paper, calculation is made by using the infinite Li-chain, With impurity. The disagreement between experimental results and the former calculations may be due to impurity energy bands.

关 键 词：蛋白 能带结构 无限Li链 多肽链 

分 类 号：Q7[生物学—分子生物学]