在疏水性水化后的损失背后的物理起源
1National Institute of Chemistry, Hajdrihova 19, 1000 Ljubljana, Slovenia. aljaz.godec@ki.si
Journal of the American Chemical Society
|September 26, 2012
概括
疏水效应不是由水在粒子周围进行排序引起的. 相反,它是由水中的多体相关性引起的.
科学领域:
- 物理化学 物理化学
- 生物物理学的生物物理.
- 计算化学计算化学
背景情况:
- 疏水效应 (HE) 驱动生物分子在水中的组合.
- 传统上,HE被归因于水的秩序和热带起源.
- 现有的模型侧重于平均水结构和对对应关系.
研究的目的:
- 挑战对疏水效应的传统观点.
- 呈现一个新的分子层次的理解HE.
- 调查集体波动和多体相关性在HE中的作用.
主要方法:
- 计算机模拟水溶液相互作用.
- 分析水群中的集体波动.
- 检查超越对对相互作用的多体相关性.
主要成果:
- 基于平均水结构的HE的传统图像是不正确的.
- HE是由影响键切换的多体相关性驱动的.
- 这些相关性涉及静电场波动的非局部补偿.
结论:
- 提出了基于最大化静电噪声的HE新模型.
- 这种噪音源于键网络中的非局部波动.
- 至少四个水分子之间的强烈相关性是HE的关键.
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