利用折叠的溶剂化自由能进行蛋白质模型结构评估。
Protein model structure evaluation using the solvation free energy of folding.
作者信息
Chiche L, Gregoret L M, Cohen F E, Kollman P A
机构信息
Department of Pharmaceutical Chemistry, University of California, San Francisco 94143-0446.
出版信息
Proc Natl Acad Sci U S A. 1990 Apr;87(8):3240-3. doi: 10.1073/pnas.87.8.3240.
Abstract
A systematic study of solvation free energy of folding for proteins with known crystallographic structures is presented. There is a linear relationship between the solvation free energy of folding and the protein size. This relationship, which can be rationalized by a simple model of chain folding, allows prediction of the solvation free energy of folding for proteins for which no high resolution structures are available. All misfolded structures analyzed show solvation free energies higher than predicted; however, some of the misfolded structures have values close enough to the predicted values so that one must be very careful when using such a criterion to check the correctness of a protein model.
摘要
本文对具有已知晶体结构的蛋白质折叠溶剂化自由能进行了系统研究。蛋白质折叠的溶剂化自由能与蛋白质大小之间存在线性关系。这种关系可以通过简单的链折叠模型进行合理解释，从而能够预测那些没有高分辨率结构的蛋白质折叠的溶剂化自由能。所有分析的错误折叠结构显示出的溶剂化自由能均高于预测值；然而，一些错误折叠结构的值与预测值足够接近，因此在使用这样的标准来检查蛋白质模型的正确性时必须非常谨慎。
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