论文标题
疏水相互作用的定向性质：对分子识别机制的影响
The directional nature of hydrophobic interactions: Implications for the mechanism of molecular recognition
论文作者
论文摘要
基于最近关于疏水相互作用的研究，它致力于研究疏水相互作用的方向性质。这意味着疏水相互作用取决于相对方向，因为溶质倾向于在水中聚集。在H1W过程中，它们被吸引到以较低的能量屏障的特定方向相互接近，直到其表面接触为止。在H2S过程中，为了最大程度地提高水的氢键，将溶质沿特定方向汇总，以最大程度地降低表面积与它们的体积的比率。另外，随着它们之间的分离减少，溶质之间的短距离相互作用变得更强。另外，可以使用分子动力学模拟的平均力（PMF）的计算潜能来证明这些。从这项工作中，提出了疏水驱动的模型，以了解水中分子识别的特异性和亲和力。
Based on recent studies on hydrophobic interactions, it is devoted to investigate the directional nature of hydrophobic interactions. It means that the hydrophobic interactions are dependent on the relative orientations as the solutes tend to be aggregated in water. In H1w process, they are attracted to approach each other in the specific direction with lower energy barrier until their surfaces become contact. In H2s process, to maximize the hydrogen bondings of water, the solutes are aggregated in the specific direction to minimize the ratio of surface area to volume of them. Additionally, with decreasing the separation between them, the short-range interactions between the solutes become stronger. In addition, these can be demonstrated by the calculated potential of mean force (PMF) using molecular dynamics simulation. From this work, the hydrophobic driven model is proposed to understand the specificity and affinity of molecular recognition in water.
