Permeability across lipid membranes

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158 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)2254-2265
Number of pages12
JournalBiochimica et Biophysica Acta - Biomembranes
Volume1858
Issue number10
DOIs
Publication statusPublished - Oct 1 2016
Externally publishedYes

Keywords

  • Free energy profile
  • Lipid membrane
  • Molecular dynamics simulation
  • Permeability

ASJC Scopus subject areas

  • Biophysics
  • Biochemistry
  • Cell Biology

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