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.
出处
《武汉大学学报（自然科学版）》
CSCD
1990年第4期46-54,共9页
Journal of Wuhan University(Natural Science Edition)
关键词
蛋白
能带结构
无限Li链
多肽链
protein energy band structure
CO-SCF
infinite Li-chain
crystal
polyploid
polypetide
