MECHANISMS OF GATING AND SELECTIVITY OF AQUAPORINS

这个子项目是许多研究子项目中利用 资源由NIH/NCRR资助的中心拨款提供。子项目和 调查员(PI)可能从NIH的另一个来源获得了主要资金， 并因此可以在其他清晰的条目中表示。列出的机构是 该中心不一定是调查人员的机构。 水通道蛋白(AQP)(网址：http://www.ks.uiuc.edu/Research/aquaporins/))是一类膜通道家族，专门负责跨生物膜的快速水传导[1，2]。它们广泛地分布在各种形式的生命中。水通道蛋白功能受损与白内障和尿崩症等疾病直接相关[3、4、5、6]。水通道蛋白在膜上形成四聚体，四个单体中的每一个都作为一个独立的水孔发挥作用。第五个孔是在四聚体的中间形成的，称为中心孔。用NAMD[7]对各种AQP的膜嵌入、完全水化模型进行的MD模拟揭示了中心孔在气体和离子传导中的作用[8，9]。要在脂类和水的自然环境中正确描述这些蛋白质，需要100,000个原子或更多的系统大小，以及数十纳秒量级的模拟时间。

This subproject is one of many research subprojects utilizing the resources provided by a Center grant funded by NIH/NCRR. The subproject and investigator (PI) may have received primary funding from another NIH source, and thus could be represented in other CRISP entries. The institution listed is for the Center, which is not necessarily the institution for the investigator. Aquaporins (AQPs) (URL: http://www.ks.uiuc.edu/Research/aquaporins/) are a family of membrane channels specializing in rapid water conduction across biological membranes [1, 2]. They are widely distributed in all forms of life. Impaired functions of AQPs have been directly linked to diseases such as cataracts and diabetes insipidus [3, 4, 5, 6]. Aquaporins form tetramers in the membrane, with each of the four monomers functioning as an independent water pore. A fifth pore is formed in the middle of the tetramer, known as the central pore. MD simulations of membrane-embedded, fully hydrated models of various AQPs with NAMD [7] have revealed the role of the central pore in gas and ion conduction [8, 9]. A proper description of these proteins in their natural environment of lipid and water requires system sizes of 100,000 atoms or more, and simulation times on the order of tens of nanoseconds.