MECHANISMS OF GATING AND SELECTIVITY OF AQUAPORINS

这个子项目是许多研究子项目中的一个 由NIH/NCRR资助的中心赠款提供的资源。子项目和 研究者（PI）可能从另一个NIH来源获得了主要资金， 因此可以在其他CRISP条目中表示。所列机构为 研究中心，而研究中心不一定是研究者所在的机构。 水通道蛋白（AQP）（URL：http：//www.ks.uiuc.edu/Research/aquaporins/）是专门用于快速水传导穿过生物膜的膜通道家族[1，2]。 它们广泛分布在各种生命形式中。 AQP功能受损与白内障和尿崩症等疾病直接相关[3，4，5，6]。 水通道蛋白在膜中形成四聚体，其中四个单体中的每一个充当独立的水孔。 第五个孔形成在四聚体的中间，称为中心孔。采用NAMD [7]对各种AQP的膜包埋、完全水合模型进行的MD模拟揭示了中心孔在气体和离子传导中的作用[8，9]。 在脂质和水的自然环境中对这些蛋白质的适当描述需要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.