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Assessment of the Quality of Energy Functions for Protein Folding by Using a Criterion Derived With the Help of the Noisy Go Model

机译:通过使用Noisy Go模型得出的判据评估蛋白质折叠的能量函数的质量

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摘要

We propose a simple criterion based on the Z-scoreto assess the quality of energy functions for protein folding: one should obtain Z>–10 for the equilibrium ensembleat about native conditions. We derive this criterionby studying a Go model with random errors added to the native interactions. The dependence of the Z-score on the thermodynamic parameters,including the noise, can be precisely obtained in this case,as the ground state of the model is known exactly.We apply this criterion to rapidly rule out two otherwise promisingpairwise energy approximations.The advantage of adopting the present criterionis that it is not necessary to know the ground state of an energy function to assess its quality. It is sufficient to compute the Z-scorefrom a single equilibrium simulation at around the folding temperature.
机译:我们提出了一个基于Z分数的简单标准来评估蛋白质折叠的能量函数的质量:对于自然条件的平衡合奏,应该获得Z> -10。我们通过研究将随机误差添加到本机交互中的Go模型来得出该标准。在这种情况下,由于精确知道了模型的基态,因此可以精确获得Z分数对热力学参数(包括噪声)的依赖性。我们应用此准则来快速排除两个否则很有希望的成对能量近似值。采用本标准的优点是不需要知道能量函数的基态来评估其质量。从折叠温度附近的单个平衡模拟计算Z分数就足够了。

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