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首页> 外文期刊>The Journal of Chemical Physics >Assessing the accuracy of integral equation theories for nano-sized hydrophobic solutes in water
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Assessing the accuracy of integral equation theories for nano-sized hydrophobic solutes in water

机译：评估水中纳米疏水溶质型疏水性溶质的整体方程理论的准确性

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Integral equation theories provide an efficient route for computing the solvation free energy (SFE) of molecular systems in water. The accuracy of those theories is usually tested against small molecules via comparison of SFE with reference data. However, tests against larger molecules in the nanometer regime are scarce in literature despite recent applications to such systems. Here, we thus study the accuracy and validity of a commonly used integral equation theory, namely, a three-dimensional reference interaction site model (3D-RISM), by considering the following problems: (1) solvation of a small to large Lennard-Jones particle, (2) binding of planar hydrophobic systems with varying size and hydrophobicity, and (3) self-assembly of amphiphilic molecules into a nanocapsule. The energy representation method is also utilized for comparison. The results show that the 3D-RISM method works successfully for small molecules, while the accuracy degrades systematically with system size and hydrophobicity. The size-dependent error in SFE does not cancel adequately between two solute configurations, resulting in a substantial error in the free energy difference. It is also shown that the free energy profiles for hydrophobic association exhibit a fictitious high-energy barrier, suggesting that care must be taken for studying such systems. The numerical difficulties observed above are discussed based on the relation between hypernetted-chain approximation, classical density functional theory with quadratic expansion, and the size-dependent error arising from the cavity region of the system. Published by AIP Publishing.
机译：积分方程理论提供了用于计算水中分子系统的溶剂化自由能（SFE）的有效途径。这些理论的准确性通常通过与参考数据的SFE比较对小分子进行测试。然而，尽管最近的这种系统应用，但是在文献中对纳米制度的较大分子的测试是稀缺的。在这里，我们通过考虑以下问题来研究常用的整体方程理论的准确性和有效性，即三维参考交互站点模型（3D-Rism），即（1）载入小于大的Lennard-琼斯颗粒，（2）平面疏水系统的结合具有不同的尺寸和疏水性，（3）两亲分子的自组装成纳米胶囊。能量表示方法也用于比较。结果表明，3D-Rism方法成功地用于小分子，而精度系统地利用系统尺寸和疏水性劣化。 SFE中的大小相关误差不会在两个溶质配置之间充分取消，从而导致自由能量差异的大量误差。还表明，疏水协会的自由能谱表现出虚构的高能量屏障，表明必须注意研究这种系统。基于主熵链近似，经典密度泛函理论与二次膨胀之间的关系，以及系统的腔区域产生的尺寸相关误差来讨论上面观察到的数值困难。通过AIP发布发布。

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