The University of Southampton
University of Southampton Institutional Repository

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.

This record has no associated files available for download.

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: http://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: 28 Apr 2022 01:38

Export record

Contributors

Author: D. Bemporad
Author: C. Luttmann
Author: J.W. Essex ORCID iD

Download statistics

Downloads from ePrints over the past year. Other digital versions may also be available to download e.g. from the publisher's website.

View more statistics

Atom RSS 1.0 RSS 2.0

Contact ePrints Soton: eprints@soton.ac.uk

ePrints Soton supports OAI 2.0 with a base URL of http://eprints.soton.ac.uk/cgi/oai2

This repository has been built using EPrints software, developed at the University of Southampton, but available to everyone to use.

We use cookies to ensure that we give you the best experience on our website. If you continue without changing your settings, we will assume that you are happy to receive cookies on the University of Southampton website.

×