In silicosimulations of erythrocyte aquaporins with quantitativein vitrovalidation

Chan Ruth; Falato Michael; Liang Huiyun; Chen Liao Y.

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In silicosimulations of erythrocyte aquaporins with quantitativein vitrovalidation

机译：用定量素vitropationation的红细胞水道蛋白的硅蛋白化

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Modelling water and membrane lipids is an essential element in the computational research of biophysical/biochemical processes such as water transport across the cell membrane. In this study, we examined the accuracies of two popular water models, TIP3P and TIP4P, in the molecular dynamics simulations of erythrocyte aquaporins (AQP1 and AQP3). We modelled the erythrocyte membrane as an asymmetric lipid bilayer with appropriate lipid compositions of its inner and outer leaflet, in comparison with a symmetric lipid bilayer of a single lipid type. We computed the AQP1/3 permeabilities with the transition state theory with full correction for recrossing events. We also conducted cell swelling assays for water transport across the erythrocyte membrane. The experimental results agree with the TIP3P water-erythrocyte membrane model, in confirmation of the expected accuracy of the erythrocyte membrane model, the TIP3P water model, and the CHARMM parameters for water-protein interactions.

机译：造型水和膜脂质是生物物理/生化过程的计算研究中的基本要素，例如细胞膜的水输送。在这项研究中，我们检查了两种流行的水模型，Tip3p和Tip4p的精度，在红细胞水蛋白的分子动力学模拟（AQP1和AQP3）中。与单一脂质型的对称脂质双层相比，我们将红细胞膜作为不对称脂质双层，其内部和外部叶片的适当脂质组合物进行了相比。我们通过对裁员事件的全面修正来计算AQP1 / 3渗透率。我们还对红细胞膜进行了水输送的细胞溶胀测定。实验结果与Tip3P水红细胞膜模型一致，确认红细胞膜模型，Tip3P水模型和用于水蛋白质相互作用的脉冲参数的预期精度。

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《RSC Advances》 |2020年第36期|共9页
作者
Chan Ruth; Falato Michael; Liang Huiyun; Chen Liao Y.;
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Univ Texas San Antonio Dept Phys San Antonio TX 78249 USA;

Univ Texas San Antonio Dept Phys San Antonio TX 78249 USA;

Univ Texas San Antonio Dept Phys San Antonio TX 78249 USA;

Univ Texas San Antonio Dept Phys San Antonio TX 78249 USA;

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正文语种 eng
中图分类化学;
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1. In silicosimulations of erythrocyte aquaporins with quantitativein vitrovalidation [J] . Chan Ruth, Falato Michael, Liang Huiyun, RSC Advances . 2020,第36期

机译：用定量素vitropationation的红细胞水道蛋白的硅蛋白化
2. Stomatin interacts with GLUT1/SLC2A1, band 3/SLC4A1, and aquaporin-1 in human erythrocyte membrane domains [J] . RungaldierS., OberwagnerW., SalzerU., Biochimica et biophysica acta. Biomembranes . 2013,第3期

机译：Stomatin与人红细胞膜结构域中的GLUT1 / SLC2A1，band 3 / SLC4A1和aquaporin-1相互作用
3. Pressure-induced hemolysis of in vivo aged human erythrocytes is enhanced by inhibition of water transport via aquaporin-1 [J] . TakeoYamaguchi, Shin Miyauchi, Yasuyuki Isahara High Pressure Research . 2013,第2期

机译：通过抑制水通过Aquaporin-1的转运来增强压力诱导的体内衰老人类红细胞的溶血
4. Dynamics of aquaporin-3 content in erythrocytes of the Russian cosmonauts during long-term space flights on the Russian segment of the International Space Station [C] . I.A. Nichiporuk, G.Yu. Vassilieva International astronautical congress . 2016

机译：在国际空间站俄罗斯段进行的长期太空飞行中，俄罗斯宇航员的红细胞中Aquaporin-3含量的动态
5. Aquaporin-1 and pressure-driven water transport across aortic endothelia. Aquaporin-1 expression, distribution and regulation. [D] . Toussaint, Jimmy Deon. 2009

机译：Aquaporin-1和压力驱动的水跨主动脉内皮运输。 Aquaporin-1的表达，分布和调控。
6. Aquaporin 1 expression in tissues of canines possessing inherited high K+ erythrocytes [O] . Hideharu Ochiai, Nobuya Hishiyama, Shin Hisamatsu, 2008

机译：拥有遗传性高K +红细胞的犬组织中水通道蛋白1的表达
7. In silicosimulations of erythrocyte aquaporins with quantitativein vitrovalidation [O] . Ruth Chan, Michael Falato, Huiyun Liang, 2020

机译：用定量素vitropationation的红细胞水道蛋白的硅蛋白化

In silicosimulations of erythrocyte aquaporins with quantitativein vitrovalidation

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