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Water Density Fluctuations Relevant to Hydrophobic Hydration are Unaltered by Attractions

机译:与疏水水合有关的水密度波动是   不受景点影响

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摘要

An understanding of density fluctuations in bulk water has made significantcontributions to our understanding of the hydration and interactions ofidealized, purely repulsive hydrophobic solutes. To similarly inform thehydration of realistic hydrophobic solutes that have dispersive interactionswith water, here we characterize water density fluctuations in the presence ofattractive fields that correspond to solute-water attractions. We find thatwhen the attractive field acts only in the solute hydration shell, but not inthe solute core, it does not significantly alter water density fluctuations inthe solute core region. We further find that for a wide range of solute sizesand attraction strengths, the free energetics of turning on the attractivefields in bulk water are accurately captured by linear response theory. Ourresults also suggest strategies for more efficiently estimating hydration freeenergies of realistic solutes in bulk water and at interfaces.
机译:对散装水中密度波动的理解为我们对理想化的,纯粹排斥的疏水性溶质的水合和相互作用的理解做出了重要贡献。为了类似地告知现实的与水具有分散相互作用的疏水性溶质的水化作用,在此我们描述了在存在与溶质-水吸引力相对应的有吸引力的场的情况下水密度的波动。我们发现当吸引力场仅作用于溶质水化壳而不作用于溶质核时,它不会显着改变溶质核区域的水密度波动。我们进一步发现,对于宽范围的溶质尺寸和吸引力,通过线性响应理论可以准确地捕获打开散装水中的吸引力场的自由能。我们的结果还提出了用于更有效地估计散装水中和界面处的实际溶质的水合自由能的策略。

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