We used simulations based on an all atom Go model to calculate the folding temperatures (T_fs) and free energies (ΔGs) of two variants of the WW domain, which is a small all β-sheet protein. The results, without adjusting any parameter, are in good agreement with experiments, thus validating the simulations. We then used the Molecular Transfer Model to predict the changes in the ΔG and T_fs as guanidine hydrochloride concentration is varied. The predictions can be readily tested in experiments.

中文翻译：

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温度和盐酸胍对 WW 结构域和变体折叠热力学的影响

我们使用基于全原子 Go 模型的模拟来计算WW 域的两个变体的折叠温度 ( T _f s) 和自由能 (Δ G s)，WW 域是一种小的全β-折叠蛋白。结果在不调整任何参数的情况下，与实验非常吻合，从而验证了模拟。然后，我们使用分子转移模型来预测 Δ G和T _f s 随着盐酸胍浓度变化而发生的变化。这些预测可以很容易地在实验中进行测试。