Polarizable force fields crucially enhance the modeling of macromolecules in polar media. Here, we present new parameters to model six common monosaccharides with the polarizable AMOEBA force field. These parameters yield a thinner, but denser, hydration layer than that previously reported. This denser hydration layer results in eliminating non-physical aggregation of glucose in water—an issue that has plagued molecular dynamics simulations of carbohydrates for decades.

中文翻译：

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可极化的 AMOEBA 力场可预测单糖周围薄而致密的水合层


极化力场对极化介质中大分子的建模至关重要。在这里，我们提出了新的参数，用于使用可极化的 AMOEBA 力场模拟六种常见的单糖。这些参数产生了比以前报道的更薄但更致密的水合层。这种更致密的水合层消除了葡萄糖在水中的非物理聚集——这个问题几十年来一直困扰着碳水化合物的分子动力学模拟。