水通道蛋白
水模型
渗透
水运
膜
分子动力学
纳米孔
扩散
化学
磁导率
渗透
化学物理
渗透压
生物物理学
细胞膜
膜透性
生物膜
生物系统
材料科学
热力学
纳米技术
水流
计算化学
物理
环境科学
生物化学
土壤科学
生物
作者
Miguel A. Gonzalez,Alberto Zaragoza,Charlotte I. Lynch,Mark S. P. Sansom,Chantal Valeriani
摘要
Water diffusion through membrane proteins is a key aspect of cellular function. Essential processes of cellular metabolism are driven by osmotic pressure, which depends on water channels. Membrane proteins such as aquaporins (AQPs) are responsible for enabling water permeation through the cell membrane. AQPs are highly selective, allowing only water and relatively small polar molecules to cross the membrane. Experimentally, estimation of water flux through membrane proteins is still a challenge, and hence, accurate simulations of water permeation are of particular importance. We present a numerical study of water diffusion through AQP1 comparing three water models: TIP3P, OPC, and TIP4P/2005. Bulk diffusion, diffusion permeability, and osmotic permeability are computed and compared among all models. The results show that there are significant differences between TIP3P (a particularly widespread model for simulations of biological systems) and the more recently developed TIP4P/2005 and OPC models. We demonstrate that OPC and TIP4P/2005 reproduce protein-water interactions and dynamics in very good agreement with experimental data. From this study, we find that the choice of the water model has a significant effect on the computed water dynamics as well as its molecular behavior within a biological nanopore.
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