露水过渡和疏水效应
Niharendu Choudhury1, B Montgomery Pettitt
1Theoretical Chemistry Section, Chemistry Group, Bhabha Atomic Research Centre, Mumbai 400 085, India.
Journal of the American Chemical Society
|March 28, 2007
概括
在疏水空间中的水的行为取决于溶液大小和相互作用. 三种不同的水结构 (干燥,振荡,湿) 出现,随着溶解物-水的吸引力减弱,观察到相变.
科学领域:
- 物理化学 物理化学
- 计算生物物理学的计算生物物理学
- 材料科学 材料科学 材料科学
背景情况:
- 了解水在狭窄的疏水环境中的行为对于分子相互作用至关重要.
- 疏水性相互作用在蛋白质折叠和自我组装中起着关键作用.
研究的目的:
- 为了提供分子层面的描述水在疏水空间的行为.
- 研究溶解物大小和溶解物-溶剂相互作用对水结构的影响.
- 描述疏水相互作用的性质.
主要方法:
- 模拟不同表面积的模型溶液的分子模拟.
- 在溶液间区域分析溶液与水的相互作用和水的结构特征.
- 识别不同的水状态:干燥,振荡和湿.
主要成果:
- 在疏水空间中发现了三种不同的水结构 (干,振荡,湿).
- 在潮湿和干燥状态之间观察到类似于第一阶段的相位过渡.
- 洞化并不总是在单个溶液周围的蒸汽层之前发生.
- 密度波在达到完全湿状态之前就出现了.
- 微观湿状态和与陷/障碍物的相互作用景观是指现实的相互作用强度.
结论:
- 疏水性相互作用的特点是陷和障碍,而不是真空诱导的崩.
- 水在疏水空间中的水的行为是复杂的,并取决于多种因素.
- 目前的化模型可能需要对纳米级溶液进行细化.
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