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首页> 外文期刊>The journal of physical chemistry, B. Condensed matter, materials, surfaces, interfaces & biophysical >Water-Mediated Three-Particle Interactions between Hydrophobic Solutes: Size, Pressure, and Salt Effects
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Water-Mediated Three-Particle Interactions between Hydrophobic Solutes: Size, Pressure, and Salt Effects

机译：疏水溶质之间的水介导的三部分相互作用：大小，压力和盐效应

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摘要

We use molecular dynamics (MD) simulations of solutions of hydrophobic solutes in explicit water to study the many-body character of hydrophobic interactions at the level of solute-solute-solute three-particle correlations. Comparisons of the calculated three-particle potentials of mean force (PMF) with that obtained by adding solute-solute pair PMFs are used to quantify the many-body effect. Our results shed light on both the range and magnitude of many-body (e.e., nonadditivity) effects. We find that the nonadditivity effects depend on the specific configuration of the three interacting particles and are short-ranged, restricted primarily to locations of the third solute within the first two solvation shells of the primary solute pair. The contact and solvent-separated configurations show anticooperative behavior (e.e., the actual three-particle PMF is less favorable than the pairwise additive approximation), whereas cooperativity is observed at the desolvation barrier. Increasing the solute size makes the nonadditive effects uniformly more anticooperative. Nonadditivity behavior is also short-ranged at higher pressures and in NaCl solutions. Interestingly, increasing pressure changes the nonadditivity effects toward cooperativity, whereas the opposite is true upon the addition of salt to the solution. The implications of these results on more complex self-assembly processes are discussed.
机译：我们使用分子动力学（MD）模拟显性水中疏水性溶质的溶液，以研究溶质-溶质-溶质三粒子相关性水平上疏水相互作用的多体特征。计算得出的三粒子平均力（PMF）势与通过添加溶质-溶质对PMF所获得的势比较，可用于量化多体效应。我们的结果揭示了多体效应（即非可加性）的范围和大小。我们发现非可加性效应取决于三个相互作用粒子的特定构型，并且是短距离的，主要局限于第三溶质在主要溶质对的前两个溶剂化壳中的位置。接触和溶剂分离的构型显示出抗合作行为（例如，实际的三粒子PMF低于成对的添加剂逼近），而在去溶剂化壁垒处观察到了协同作用。溶质尺寸的增加使非加性作用均匀地具有更强的协同作用。在较高压力下和在NaCl溶液中，非可加性行为也很短。有趣的是，压力的增加使非可加性效应朝着协同性转变，而向溶液中加盐则相反。讨论了这些结果对更复杂的自组装过程的影响。

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