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Updated: Aug 18, 2026

A Method for Determination and Simulation of Permeability and Diffusion in a 3D Tissue Model in a Membrane Insert System for Multi-well Plates
Published on: February 23, 2018
Computer simulation of small molecule permeation across a lipid bilayer: dependence on bilayer properties and solute
D Bemporad1, C Luttmann, J W Essex
1School of Chemistry, University of Southampton, Highfield, Southampton, United Kingdom.
Abstract:
Cell membrane permeation is required for most drugs to reach their biological target, and understanding this process is therefore crucial for rational drug design. Recent molecular dynamics simulations have studied the permeation of eight small molecules through a phospholipid bilayer. Unlike experiments, atomistic simulations allow the direct calculation of diffusion and partition coefficients of solutes at different depths inside a lipid membrane. Further analyses of the simulations suggest that solute diffusion is less size-dependent and solute partitioning more size-dependent than was commonly thought.
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