Details

Autor(en) / Beteiligte

• Shinoda, Wataru

Titel

Permeability across lipid membranes

Ist Teil von

• Biochimica et biophysica acta, 2016-10, Vol.1858 (10), p.2254-2265

Ort / Verlag

Netherlands: Elsevier B.V

Erscheinungsjahr

2016

Link zum Volltext

Quelle

EZB Electronic Journals Library

Beschreibungen/Notizen

• 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. [Display omitted] •Recent computational, theoretical, and experimental studies on molecular permeability across lipid membranes are reviewed.•Recent methodological advances in molecular simulation of membrane permeability are illustrated, including new simulation schemes for measuring free energy profile across the membranes and local diffusion coefficients.•Multiple collective variables in addition to the distance from the membrane center along the membrane normal should be taken into account explicitly to precisely evaluate the free energy barrier for the membrane permeation of larger penetrants.