Sitting at the Edge: How Biomolecules use Hydrophobicity to Tune Their Interactions and Function

详细信息    查看全文

• 作者：Amish J. Patel ; Patrick Varilly ; Sumanth N. Jamadagni ; Michael F. Hagan ; David Chandler ; Shekhar Garde
• 刊名：The Journal of Physical Chemistry B
• 出版年：2012
• 出版时间：March 1, 2012
• 年：2012
• 卷：116
• 期：8
• 页码：2498-2503
• 全文大小：354K
• 年卷期：v.116,no.8(March 1, 2012)
• ISSN：1520-5207

文摘

Water near extended hydrophobic surfaces is like that at a liquid鈥搗apor 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 toward 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.