Subdiffusion in Membrane Permeation of Small Molecules

K-REx Repository

Show simple item record

dc.contributor.author Chipot, Christophe
dc.contributor.author Comer, Jeffrey R.
dc.date.accessioned 2017-04-07T17:00:35Z
dc.date.available 2017-04-07T17:00:35Z
dc.date.issued 2016-11-02
dc.identifier.uri http://hdl.handle.net/2097/35305
dc.description Citation: Chipot, C. and Comer, J. Subdiffusion in Membrane Permeation of Small Molecules. Sci. Rep. 6, 35913; doi: 10.1038/srep35913 (2016).
dc.description.abstract Within the solubility–diffusion model of passive membrane permeation of small molecules, translocation of the permeant across the biological membrane is traditionally assumed to obey the Smoluchowski diffusion equation, which is germane for classical diffusion on an inhomogeneous free-energy and diffusivity landscape. This equation, however, cannot accommodate subdiffusive regimes, which have long been recognized in lipid bilayer dynamics, notably in the lateral diffusion of individual lipids. Through extensive biased and unbiased molecular dynamics simulations, we show that one-dimensional translocation of methanol across a pure lipid membrane remains subdiffusive on timescales approaching typical permeation times. Analysis of permeant motion within the lipid bilayer reveals that, in the absence of a net force, the mean squared displacement depends on time as t0.7, in stark contrast with the conventional model, which assumes a strictly linear dependence. We further show that an alternate model using a fractional-derivative generalization of the Smoluchowski equation provides a rigorous framework for describing the motion of the permeant molecule on the pico- to nanosecond timescale. The observed subdiffusive behavior appears to emerge from a crossover between small-scale rattling of the permeant around its present position in the membrane and larger-scale displacements precipitated by the formation of transient voids.
dc.relation.uri https://doi.org/10.1038/srep35913
dc.rights Attribution 4.0 International (CC BY 4.0)
dc.rights.uri https://creativecommons.org/licenses/by/4.0/
dc.subject Computational biophysics
dc.subject Permeation and transport
dc.title Subdiffusion in Membrane Permeation of Small Molecules
dc.type Article
dc.date.published 2016
dc.citation.doi 10.1038/srep35913
dc.citation.issn 2045-2322
dc.citation.jtitle Scientific Reports
dc.citation.volume 6
dc.citation Chipot, C. and Comer, J. Subdiffusion in Membrane Permeation of Small Molecules. Sci. Rep. 6, 35913; https://doi.org/10.1038/srep35913 (2016).
dc.contributor.authoreid jeffcomer
dc.contributor.kstate Comer, Jeffrey R.


Files in this item

This item appears in the following Collection(s)

Show simple item record

Attribution 4.0 International (CC BY 4.0) Except where otherwise noted, the use of this item is bound by the following: Attribution 4.0 International (CC BY 4.0)

Search K-REx


Advanced Search

Browse

My Account

Statistics








Center for the

Advancement of Digital

Scholarship

cads@k-state.edu