In silicosimulations of erythrocyte aquaporins with quantitativein vitrovalidation

Abstract

Quantitatively predictive study of aquaporins in model erythrocyte membrane validated with cellular experiments.

Label-Free Digital Holotomography Reveals Ibuprofen-Induced Morphological Changes to Red Blood Cells

“…The details of modeling the RBC membrane bilayer with CHARMM-GUI , based on the in silico lipid composition of the model erythrocyte membrane in ref are provided in Section S1.1 under the Supporting Information. Details of preparation of the five ibuprofen–lipid systems and molecular dynamics simulations with the Gromacs 2018.4 package using the Charmm36m force field to represent lipids and the CHARMM general force field , (CGenFF) to represent ibuprofen are provided in Section S1.2.…”

Quantitative study of unsaturated transport of glycerol through aquaglyceroporin that has high affinity for glycerol

“…It follows the following dynamics equation:Here P f is the osmotic permeability and A is the cellular surface area. The P f A values of the erythrocyte samples were measured in ref. 82.…”

“…The P f A values of the erythrocyte samples were measured in ref. 82. c i0 is the initial concentration of impermeable solutes.…”

“…Our study is based on the following experimentally validated characteristics: each human erythrocyte carries approximately 2000 copies 77 of AQP3 that are responsible for glycerol transport across the cell membrane. 25,28 The membrane lipid compositions of human erythrocytes [78][79][80][81][82] are approximately 11% phosphatidylcholine (POPC), 38% phosphatidylethanolamine (POPE), 22% phosphatidylserine (POPS), 9% sphingomyelin (SSM), and 20% cholesterol (CHL) in the inner leaet and 35% POPC, 10 POPE, 35% SSM, and 20% CHL in the outer leaet, respectively.…”