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Computer simulation of small molecule permeation across a lipid bilayer: dependence on bilayer properties and solute volume, size, and cross-sectional area

Computer simulation of small molecule permeation across a lipid bilayer: dependence on bilayer properties and solute volume, size, and cross-sectional area
Computer simulation of small molecule permeation across a lipid bilayer: dependence on bilayer properties and solute volume, size, and cross-sectional area
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.
dynamics simulation, lecithin bilayers, phospholipid-bilayers, nonelectrolyte partition, dimyristoyl lecithin, cholesterol bilayers, biological-membranes, water transport, barrier domain, surface-area
0006-3495
1-13
Bemporad, D.
5b7a45ed-7e84-46a0-b427-e11db4447ca9
Luttmann, C.
3b3767c2-2bc5-4880-b033-963443c6f72a
Essex, J.W.
1f409cfe-6ba4-42e2-a0ab-a931826314b5
Bemporad, D.
5b7a45ed-7e84-46a0-b427-e11db4447ca9
Luttmann, C.
3b3767c2-2bc5-4880-b033-963443c6f72a
Essex, J.W.
1f409cfe-6ba4-42e2-a0ab-a931826314b5

Bemporad, D., Luttmann, C. and Essex, J.W. (2004) Computer simulation of small molecule permeation across a lipid bilayer: dependence on bilayer properties and solute volume, size, and cross-sectional area. Biophysical Journal, 87 (1), 1-13.

Record type: Article

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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More information

Published date: 1 July 2004
Keywords: dynamics simulation, lecithin bilayers, phospholipid-bilayers, nonelectrolyte partition, dimyristoyl lecithin, cholesterol bilayers, biological-membranes, water transport, barrier domain, surface-area

Identifiers

Local EPrints ID: 20132
URI: https://eprints.soton.ac.uk/id/eprint/20132
ISSN: 0006-3495
PURE UUID: d0e4885e-7fcb-4ef3-a12d-4f79bd7b255c
ORCID for J.W. Essex: ORCID iD orcid.org/0000-0003-2639-2746

Catalogue record

Date deposited: 23 Feb 2006
Last modified: 20 Jul 2019 01:20

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