标度粒子理论与水相生物分子组装体疏水水合的长度标度
Scaled-Particle Theory and the Length-scales Involved in Hydrophobic Hydration of Aqueous Biomolecular Assemblies
摘要：
疏水水化在多个长度尺度的自组装过程中起着至关重要的作用，但有时不保证将分子尺度模型外推到更大的长度尺度水化现象。标度粒子理论是基于这个问题的插值观点。我们重温了30年前Stillinger提出的标度粒子理论，采用了实用的推广，并根据我们目前的理解考虑了疏水水化的影响。概括是基于识别分子长度，隐含在以前的应用程序的缩放粒子模型，提供了一个有效的半径加入微观和宏观的描述。我们证明，广义理论正确地再现了许多异常的分子大小的溶质，包括溶解度最小值和熵收敛的疏水水化的热力学性质，成功地插入之间的微观和宏观的极端，并提供了新的见解的潜在的分子机制。结果进行了讨论的长度尺度与组件的现象，特别是我们首先讨论的微观-宏观的连接半径的理论确定，然后我们依次讨论的托尔曼长度，导致一个类似的长度描述曲率修正的表面积模型的疏水水化自由能，和长度尺度上的熵收敛的水化自由能是预期的。
英文摘要：
Hydrophobic hydration plays a crucial role in self-assembly processes over multiple length-scales, but the extrapolation of molecular-scale models to larger length-scale hydration phenomena is sometimes not warranted. Scaled-particle theories are based upon an interpolative view of that issue. We revisit the scaled-particle theory proposed thirty years ago by Stillinger, adopt a practical generalization, and consider the implications for hydrophobic hydration in light of our current understanding. The generalization is based upon identifying a molecular length, implicit in previous applications of scaled-particle models, that provides an effective radius for joining microscopic and macroscopic descriptions. We demonstrate that the generalized theory correctly reproduces many of the anomalous thermodynamic properties of hydrophobic hydration for molecularly sized solutes, including solubility minima and entropy convergence, successfully interpolates between the microscopic and macroscopic extremes, and provides new insights into the underlying molecular mechanisms. The results are discussed in terms of length-scales associated with component phenomena; in particular we first discuss the micro-macroscopic joining radius identified by the theory, then we discuss in turn the Tolman length that leads to an analogous length describing curvature corrections of a surface area model of hydrophobic hydration free energies, and the length-scales on which entropy convergence of hydration free energies are expected.
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