Water transport in aquaporins: molecular dynamics simulations
Water transport in aquaporins: molecular dynamics simulations
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DOI：
10.2741/3308
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发表时间：
2009-01-01
影响因子：
3.1
通讯作者：
Ikeguchi, Mitsunori
中科院分区：
文献类型：
--
作者：
Ikeguchi, Mitsunori
水通道蛋白和水甘油通道蛋白是膜通道蛋白，其选择性地将水和小分子如甘油运输穿过生物膜。分子动力学模拟对理解水通道蛋白在原子细节上的渗透机制做出了实质性的贡献。渗透压是水通道蛋白转运的驱动力。水通道蛋白的渗透水渗透性可以通过线性响应理论从平衡态分子动力学模拟来估计。用最近提出的p（f）矩阵方法研究了渗透率与通道结构之间的关系。除了水转运，水通道蛋白和水甘油通道蛋白的其他功能，即，甘油渗透、质子阻断和门控也已经通过分子动力学模拟进行了广泛的研究。
Aquaporins and aquaglyceroporins are membrane channel proteins that selectively transport water and small molecules such as glycerol across biological membranes. Molecular dynamics simulations have made substantial contributions toward understanding the permeation mechanisms of aquaporins in atomic detail. Osmotic pressure is the driving force of the transport by aquaporins. The osmotic water permeability of aquaporins can be estimated from equilibrium molecular dynamics simulations by using linear response theory. The relationship between osmotic permeability and channel structure was investigated by the recently proposed p(f)-matrix method. In addition to the water transport, other functions of aquaporins and aquaglyceroporins, i.e., glycerol permeation, proton blockage, and gating, have also been extensively studied by molecular dynamics simulations.