Burgess A W, Scheraga H A
Proc Natl Acad Sci U S A. 1975 Apr;72(4):1221-5. doi: 10.1073/pnas.72.4.1221.
It is shown that most present empirical prediction algorithms provide information about the conformational states of individual residues, but give little information about the three-dimensional structure of a protein. It is necessary to predict the conformational state of every residue before the resulting structure can serve as a starting conformation to compute the native structure. It is also shown that even a perfect five-state algorithm (which does not include long-range interactions from disulifide loop closing or solvation) will not lead to a globular structure resembling the native one. However, starting from the results of a perfect prediction algorithm, it appears that conformational energy minimization (with long-range interactions included) can lead to a structure having the general features of the native protein.
结果表明，目前大多数经验预测算法能提供单个残基构象状态的信息，但关于蛋白质三维结构的信息却很少。在所得结构能够作为计算天然结构的起始构象之前，有必要预测每个残基的构象状态。研究还表明，即使是一个完美的五态算法（不包括二硫键环闭合或溶剂化产生的长程相互作用）也不会产生类似于天然结构的球状结构。然而，从一个完美预测算法的结果出发，似乎构象能量最小化（包括长程相互作用）能够产生具有天然蛋白质一般特征的结构。
