We present a formalism for the calculation of interfacial dielectric constant of hydration shells of proteins from configurations produced by atomistic numerical simulations. The theoretical approach is applied to classical molecular dynamics simulations of hydrated cytochrome c protein in the range of temperatures from 280 to 330 K. The interfacial dielectric constant was found to be equal to 2–4 depending on temperature. This dielectric constant reflects constraints imposed by the protein on the hydration waters and their low ability to polarize in response to an external field.

中文翻译：

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蛋白质水合壳的偶极敏感性

我们提出了一种形式主义，用于通过原子数值模拟产生的构型来计算蛋白质水合壳的界面介电常数。该理论方法适用于水合细胞色素c蛋白在280至330 K温度范围内的经典分子动力学模拟。根据温度，发现界面介电常数等于2-4。该介电常数反映了蛋白质对水合水施加的限制及其响应外部电场极化的能力低。