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Permeability of small molecules through a lipid bilayer: a multiscale simulation study

Permeability of small molecules through a lipid bilayer: a multiscale simulation study
Permeability of small molecules through a lipid bilayer: a multiscale simulation study
The transmembrane permeation of eight small (molecular weight <100) organic molecules across a phospholipid bilayer is investigated by multiscale molecular dynamics simulation. The bilayer and hydrating water are represented by simplified, efficient coarse-grain models, whereas the permeating molecules are described by a standard atomic-level force-field. Permeability properties are obtained through a refined version of the z-constraint algorithm. By constraining each permeant at selected depths inside the bilayer, we have sampled free energy differences and diffusion coefficients across the membrane. These data have been combined, according to the inhomogeneous solubility?diffusion model, to yield the permeability coefficients. The results are generally consistent with previous atomic-level calculations and available experimental data. Computationally, our multiscale approach proves 2 orders of magnitude faster than traditional atomic-level methods.
1520-5207
12019-12029
Orsi, Mario
62904259-9a93-4d02-8ce6-d8ef53dfcbf1
Sanderson, Wendy E.
0cc3f930-2c22-4a5a-b8b0-a7bc4e457e24
Essex, Jonathan W.
1f409cfe-6ba4-42e2-a0ab-a931826314b5
Orsi, Mario
62904259-9a93-4d02-8ce6-d8ef53dfcbf1
Sanderson, Wendy E.
0cc3f930-2c22-4a5a-b8b0-a7bc4e457e24
Essex, Jonathan W.
1f409cfe-6ba4-42e2-a0ab-a931826314b5

Orsi, Mario, Sanderson, Wendy E. and Essex, Jonathan W. (2009) Permeability of small molecules through a lipid bilayer: a multiscale simulation study. The Journal of Physical Chemistry B, 113 (35), 12019-12029. (doi:10.1021/jp903248s). (PMID:19663489)

Record type: Article

Abstract

The transmembrane permeation of eight small (molecular weight <100) organic molecules across a phospholipid bilayer is investigated by multiscale molecular dynamics simulation. The bilayer and hydrating water are represented by simplified, efficient coarse-grain models, whereas the permeating molecules are described by a standard atomic-level force-field. Permeability properties are obtained through a refined version of the z-constraint algorithm. By constraining each permeant at selected depths inside the bilayer, we have sampled free energy differences and diffusion coefficients across the membrane. These data have been combined, according to the inhomogeneous solubility?diffusion model, to yield the permeability coefficients. The results are generally consistent with previous atomic-level calculations and available experimental data. Computationally, our multiscale approach proves 2 orders of magnitude faster than traditional atomic-level methods.

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e-pub ahead of print date: 10 August 2009
Published date: 3 September 2009
Organisations: Chemistry

Identifiers

Local EPrints ID: 149185
URI: http://eprints.soton.ac.uk/id/eprint/149185
ISSN: 1520-5207
PURE UUID: d98c05bd-4369-44cf-b20b-1af71446947b
ORCID for Jonathan W. Essex: ORCID iD orcid.org/0000-0003-2639-2746

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Date deposited: 30 Apr 2010 09:11
Last modified: 03 Dec 2019 02:02

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