溶剂混合对溶剂分子平动驱动的分子识别自由能垒和稳定性的影响
Solvent Mixing Effect on Free-Energy Barrier and Stability for Molecular Recognition Driven by the Translational Motion of Solvent Molecules
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中文总结 AI 辅助
研究溶剂混合对分子识别的影响，通过3D - MHNC - OZ理论计算平均力势，发现溶剂混合物自由能垒低于单组分溶剂，混合效应降低二聚化稳定性，但对主客体识别稳定性影响不显著。
中文摘要 AI 辅助
我们计算了溶剂混合物中环状主体与球形客体之间的平均力势（PMF）。采用粒子间的硬体相互作用来讨论溶剂 - 粒子平动的影响。通过三维奥恩斯坦 - 泽尔尼克方程结合修正的超网链封闭（3D - MHNC - OZ理论）获得PMF。证实了识别位点的熵稳定化，并观察到其周围有自由能垒壁。溶剂混合物的自由能垒远低于单组分溶剂。还报道了两个球形溶质分子缔合时类似的垒降低情况，混合效应也降低了二聚化稳定性。相比之下，本研究中混合效应并未显著降低识别稳定性。在这方面，主客体缔合行为与两个球形溶质分子的缔合行为不同。
英文摘要
We calculated the potentials of mean force (PMFs) between a ring-like host and a spherical guest in a solvent mixture. We adopted hard-body interactions between particles to discuss the effects of solvent-particle translational motion. The PMFs were obtained using the three-dimensional Ornstein-Zernike equation coupled with the modified hypernetted-chain closure (3D-MHNC-OZ theory). The entropic stabilization at the recognition site is confirmed, and a free-energy barrier wall is observed surrounding it. The free-energy barrier for the solvent mixture is much lower than that for the one-component solvent. Similar barrier reduction for the association of two spherical solute molecules has also been reported, and the mixing effect also reduced the dimerization stability. By contrast, the mixing effect does not significantly reduce recognition stability in the present study. In this respect, the behavior of the host-guest association is different from that of the association of two spherical solute molecules.
