Theory and Simulation of Water Permeation in Aquaporin-1

摘要: We discuss the difference between osmotic permeability pf and diffusion pd of single-file water channels demonstrate that pf/pd ratio corresponds to number effective steps a molecule needs take permeate channel. While can be directly obtained from equilibrium molecular dynamics simulations, best determined simulations in which chemical potential has been established on two sides In light this, we suggest method induce hydrostatic pressure across membrane, measured. Simulations using this are performed aquaporin-1 lipid bilayer, resulting calculated 7.1 x 10(-14) cm(3)/s, is close agreement with observation. Using previously value, conclude for measures approximately 12. This explained terms channel architecture conduction mechanism.