Title: Solute transport and partitioning in lipid bilayers: molecular dynamics simulations
Abstract:Results of atomic-level molecular dynamics computer simulations of lipid bilayers are reviewed, including studies of the transport and partitioning of small molecules (solutes) within them. The struct...Results of atomic-level molecular dynamics computer simulations of lipid bilayers are reviewed, including studies of the transport and partitioning of small molecules (solutes) within them. The structure and timescales of the motions of the bilayer are discussed. These are contrasted with the organic/water interface, to which bilayers are often compared. It is shown that the interactions of solutes with the bilayer are governed by the fine aspects of bilayer structure and dynamics and not simply by the hydrophobicity of the solutes. The simulations were shown to support and further refine theories of the mechanism of bilayer permeation and help to rationalize experimental data.Read More
Publication Year: 1997
Publication Date: 1997-01-01
Language: en
Type: article
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