疏水性和亲水性的局部指纹：从甲烷到肽
A local fingerprint for hydrophobicity and hydrophilicity: from methane to peptides
摘要：
决定溶质在水中行为的一个重要特征是它是疏水的还是亲水的。传统的分类是基于化学经验和化学方法。然而，这并没有揭示当地环境如何调节这一重要特性。我们提出了一个本地指纹的疏水性和亲水性的两个机构的熵贡献的启发。这种指纹是一种廉价的，定量的和物理上有意义的方式研究亲水性和疏水性，只需要作为输入的水溶质的径向分布函数。我们将我们的指纹应用于辛醇，苯和20种蛋白质氨基酸。我们对亲水性的测量与化学经验是一致的，而且，它还表明了原子的性质如何随着环境的变化而变化。最后，我们使用指纹作为集体变量的漏斗元自适应模拟的主机-客户端系统。指纹作为一个去溶剂化集体变量，增强绑定和未绑定状态之间的转换。
英文摘要：
An important characteristic that determines the behavior of a solute in water is whether it is hydrophobic or hydrophilic. The traditional classification is based on chemical experience and heuristics. However, this does not reveal how the local environment modulates this important property. We present a local fingerprint for hydrophobicity and hydrophilicity inspired by the two body contribution to the entropy. This fingerprint is an inexpensive, quantitative and physically meaningful way of studying hydrophilicity and hydrophobicity that only requires as input the water-solute radial distribution functions. We apply our fingerprint to octanol, benzene and the 20 proteinogenic amino acids. Our measure of hydrophilicity is coherent with chemical experience and, moreover, it also shows how the character of an atom can change as its environment is changed. Lastly, we use the fingerprint as collective variable in a funnel metadynamics simulation of a host-guest system. The fingerprint serves as a desolvation collective variable that enhances transitions between the bound and unbound states.
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