Solvent-induced forces on a molecular scale: Non-additivity, modulation and causal relation to hydration
Solvent-induced forces on a molecular scale: Non-additivity, modulation and causal relation to hydration
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DOI：
10.1016/0009-2614(96)00185-6
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发表时间：
1996-05-31
影响因子：
2.8
通讯作者：
Palma, MU
中科院分区：
文献类型：
--
作者：
Bruge, F;Fornili, SL;Palma, MU
这项工作涉及溶剂诱导的相互作用和他们最熟悉的子集，疏水相互作用。分子动力学模拟允许引出：（i）固有的强非加性的溶剂诱导力（SIF）在水中，所造成的失败的柯克伍德的叠加近似和（ii）的定量微观空间分辨关系的SIF的溶质引起的溶剂的构型变化。这些结果为定量和微观上理解与水合作用和SIF调制相关的许多生物学显著发现提供了基础。此外，它们表明存在高度特异性的溶质-溶质相互作用以及溶液中化学和生物过程的其他禁止途径，包括蛋白质折叠和生物分子识别。
This work concerns solvent-induced interactions and their most familiar subset, hydrophobic interactions. Molecular dynamics simulations allow the eliciting of: (i) the inherently strong non-additivity of solvent-induced forces (SIFs) in water, caused by the failure of Kirkwood's superposition approximation and (ii) the quantitative microscopically space-resolved relation of SIFs to configurational changes of the solvent caused by solutes. These results provide the ground for understanding quantitatively and microscopically many biologically significant findings related to hydration and SIF modulation. Also, they suggest the existence of highly specific solute-solute interactions and of otherwise forbidden pathways for chemical and biological processes in solution, including protein folding and biomolecular recognition.