收录:
摘要:
The "relative entropy" has been used as a minimization function to predict the tertiary structure of a protein backbone, and good results have been obtained. However, in our previous work, the ensemble average of the contact potential was estimated by an approximate calculation. In order to improve the theoretical integrity of the relative-entropy-based method, a new theoretical calculation method of the ensemble average of the contact potential was presented in this work, which is based on the thermodynamic perturbation theory. Tests of the improved algorithm were performed on twelve small proteins. The root mean square deviations of the predicted versus the native structures from Protein Data Bank range from 0.40 to 0.60 nm. Compared with the previous approximate values, the average prediction accuracy is improved by 0.04 nm.
关键词:
通讯作者信息:
电子邮件地址:
来源 :
SCIENCE IN CHINA SERIES G-PHYSICS MECHANICS & ASTRONOMY
ISSN: 1672-1799
年份: 2009
期: 6
卷: 52
页码: 885-892
JCR分区:3
中科院分区:1
归属院系: