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dc.contributor.authorCardenas, Alfredo E.
dc.contributor.authorJas, Gouri S.
dc.contributor.authorDeLeon, Kristine Y.
dc.contributor.authorHegefeld, Wendy A.
dc.contributor.authorKuczera, Krzysztof
dc.contributor.authorElber, Ron
dc.date.accessioned2017-05-05T16:24:40Z
dc.date.available2017-05-05T16:24:40Z
dc.date.issued2012-03-08
dc.identifier.citationCardenas, A. E., Jas, G. S., DeLeon, K. Y., Hegefeld, W. A., Kuczera, K., & Elber, R. (2012). Unassisted Transport of N-acetyl-L-tryptophanamide through Membrane: Experiment and Simulation of Kinetics. The Journal of Physical Chemistry. B, 116(9), 2739–2750. http://doi.org/10.1021/jp2102447en_US
dc.identifier.urihttp://hdl.handle.net/1808/23904
dc.description.abstractCellular transport machinery, such as channels and pumps, is working against the background of unassisted material transport through membranes. The permeation of a blocked tryptophan through a 1,2-Dioleoyl-sn-glycero-3-phosphocholine (DOPC) membrane is investigated to probe unassisted or physical transport. The transport rate is measured experimentally and modeled computationally. The time scale measured by Parallel Artificial Membrane Permeation Assay (PAMPA) experiments is ~8 h. Simulations with the Milestoning algorithm suggest Mean First Passage Time (MFPT) of ~4 h and the presence of a large barrier at the center of the bilayer. A similar calculation with the solubility-diffusion model yields MFPT of ~15 min. This permeation rate is nine orders of magnitude slower than the permeation rate of only a tryptophan side chain (computed by us and others). This difference suggests critical dependence of transport time on permeant size and hydrophilicity. Analysis of the simulation results suggests that the permeant partially preserves hydrogen bonding of the peptide backbone to water and lipid molecules even when it is moving closer to the bilayer center. As a consequence, defects of the membrane structure are developed to assist permeation.en_US
dc.publisherAmerican Chemical Societyen_US
dc.rightsThis document is the Accepted Manuscript version of a Published Work that appeared in final form in the Journal of Physical Chemistry B, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see http://dx.doi.org/10.1021/jp2102447.en_US
dc.subjectMembrane permeationen_US
dc.subjectMilestoningen_US
dc.subjectPassive diffusionen_US
dc.subjectSolubility-diffusion modelen_US
dc.subjectMean first passage timeen_US
dc.titleUnassisted Transport of N-acetyl-L-tryptophanamide through Membrane: Experiment and Simulation of Kineticsen_US
dc.typeArticleen_US
kusw.kuauthorKuczera, Krzysztof
kusw.kudepartmentMolecular Biosciencesen_US
dc.identifier.doi10.1021/jp2102447en_US
kusw.oaversionScholarly/refereed, author accepted manuscripten_US
kusw.oapolicyThis item meets KU Open Access policy criteria.en_US
dc.identifier.pmidPMC3302722en_US
dc.rights.accessrightsopenAccess


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