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Free Energy Temperature To determine permeability, we use the Permeability inhomogeneous solubility diffusion model, which is dependent principally on the free energy profile and the local diffusivity. To determine these… Click to show full abstract
Free Energy Temperature To determine permeability, we use the Permeability inhomogeneous solubility diffusion model, which is dependent principally on the free energy profile and the local diffusivity. To determine these values, we carry out replica exchange umbrella sampling simulations in addition to equilibrium simulations Local diffusivity where we check for spontaneous membrane crossing events. Due to the flexibility of the fatty acyl products, the reaction coordinate used for extraction was based on product-lipid and product-dodecane contacts. Crossing was measured using the position of the C1 carbon relative to the membrane normal.
Journal Title: Biophysical Journal
Year Published: 2018
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