Sitting at the edge: how biomolecules use hydrophobicity to tune their interactions and function.
Sitting at the edge: how biomolecules use hydrophobicity to tune their interactions and function.
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DOI：
10.1021/jp2107523
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发表时间：
2012-03-01
影响因子：
3.3
通讯作者：
Garde, Shekhar
中科院分区：
文献类型：
--
作者：
Patel, Amish J.;Varilly, Patrick;Jamadagni, Sumanth N.;Hagan, Michael F.;Chandler, David;Garde, Shekhar
疏水表面附近的水就像液-气界面处的水，与散装水中相比，水密度的波动大大增强。在这里，我们使用分子模拟和专门的采样技术来表明，即使在复杂生物分子的疏水表面附近，水密度波动也同样增强，将它们置于去湿过渡的边缘。因此，这些表面附近的水对表面构象、拓扑和化学的细微变化很敏感，任何这些变化都可能使平衡向或远离湿润状态倾斜，从而显着改变生物分子相互作用和功能。我们的工作还解决了一个长期存在的难题：为什么某些生物表面会去湿，而其他看似相似的表面却不会。
Water near hydrophobic surfaces is like that at a liquid–vapor interface, where fluctuations in water density are substantially enhanced compared to those in bulk water. Here we use molecular simulations with specialized sampling techniques to show that water density fluctuations are similarly enhanced, even near hydrophobic surfaces of complex biomolecules, situating them at the edge of a dewetting transition. Consequently, water near these surfaces is sensitive to subtle changes in surface conformation, topology, and chemistry, any of which can tip the balance towards or away from the wet state, and thus significantly alter biomolecular interactions and function. Our work also resolves the long-standing puzzle of why some biological surfaces dewet and other seemingly similar surfaces do not.
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影响因子：
5.5
作者：
Hess, Berk;Kutzner, Carsten;Lindahl, Erik
通讯作者：
Lindahl, Erik
DOI：
10.1073/pnas.0608827103
发表时间：
2006-12-05
影响因子：
11.1
作者：
Mezger, Markus;Reichert, Harald;Honkimaki, Veijo
通讯作者：
Honkimaki, Veijo
影响因子：
5.5
作者：
Hess, Berk
通讯作者：
Hess, Berk
影响因子：
2
作者：
Beckstein, O;Sansom, MSP
通讯作者：
Sansom, MSP
影响因子：
4.4
作者：
ESSMANN, U;PERERA, L;PEDERSEN, LG
通讯作者：
PEDERSEN, LG