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- W2340673398 endingPage "2265" @default.
- W2340673398 startingPage "2254" @default.
- W2340673398 abstract "Molecular permeation through lipid membranes is a fundamental biological process that is important for small neutral molecules and drug molecules. Precise characterization of free energy surface and diffusion coefficients along the permeation pathway is required in order to predict molecular permeability and elucidate the molecular mechanisms of permeation. Several recent technical developments, including improved molecular models and efficient sampling schemes, are illustrated in this review. For larger penetrants, explicit consideration of multiple collective variables, including orientational, conformational degrees of freedom, are required to be considered in addition to the distance from the membrane center along the membrane normal. Although computationally demanding, this method can provide significant insights into the molecular mechanisms of permeation for molecules of medical and pharmaceutical importance. This article is part of a Special Issue entitled: Biosimulations edited by Ilpo Vattulainen and Tomasz Róg." @default.
- W2340673398 created "2016-06-24" @default.
- W2340673398 creator A5013051927 @default.
- W2340673398 date "2016-10-01" @default.
- W2340673398 modified "2023-10-17" @default.
- W2340673398 title "Permeability across lipid membranes" @default.
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