{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,11]],"date-time":"2026-08-11T16:40:13Z","timestamp":1786466413628,"version":"build-2736575974"},"reference-count":80,"publisher":"American Chemical Society (ACS)","issue":"15","license":[{"start":{"date-parts":[[2026,6,29]],"date-time":"2026-06-29T00:00:00Z","timestamp":1782691200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/100006228","name":"Oak Ridge National Laboratory","doi-asserted-by":"publisher","award":["DE-AC05-00OR22725"],"award-info":[{"award-number":["DE-AC05-00OR22725"]}],"id":[{"id":"10.13039\/100006228","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2026,8,11]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>Surfactants found in consumer products can compromise eye corneal membrane integrity upon accidental exposure. Traditional in vitro and in vivo approaches to evaluate membrane\u2013surfactant interaction pose experimental limitations such as species variability, reproducibility, and most often do not provide the overall picture. These limitations motivate the use of in silico models to study phenomena like cellular disruption assays caused by surfactants at the molecular scale. In this work, coarse-grained molecular dynamics simulations have been employed to investigate how nonionic alcohol ethoxylate (AE) and anionic surfactant alcohol ethoxy sulfate (AES) interact with lipid bilayer liposomes that mimic corneal epithelial cell membranes. The spherical liposome is composed of 1,2-dihexadecanoyl-sn-glycero-3-phosphocholine (DPPC), 1,2-di(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine (DOPE), 1,2-di(9Z-octadecenoyl)-sn-glycero-3-phospho-l-serine (DOPS), and cholesterol, resembling the composition of the corneal epithelial cells\u2019 membrane bilayer. The simulation consisted of varying degrees of representative surfactant compositions and two initial types of surfactant configurations within or outside the liposome. Our results reveal that both surfactants induce outer leaflet bulging, agreeing with membrane solubilization models. The more highly ethoxylated surfactant, AE, caused more consistent inner leaflet disruption than AES, resulting in significantly more water permeation and membrane thinning. In addition, both surfactants increase the lateral diffusion of lipids within the membrane layers, with higher ethoxylated AE showing a stronger effect than AES. This study demonstrates how surfactant structure and localization influence bilayer membrane integrity, offering mechanistic insights into the irritation potential, thus guiding the rational design of effective surfactant-based formulations.<\/jats:p>","DOI":"10.1021\/acs.jctc.6c00863","type":"journal-article","created":{"date-parts":[[2026,6,29]],"date-time":"2026-06-29T06:44:45Z","timestamp":1782715485000},"page":"7966-7980","source":"Crossref","is-referenced-by-count":0,"title":["Molecular Modeling\nof Surfactant Interaction on Phospholipid\nBilayers Mimicking Corneal Epithelium"],"prefix":"10.1021","volume":"22","author":[{"ORCID":"https:\/\/orcid.org\/0009-0007-5983-1529","authenticated-orcid":true,"given":"Isteaque","family":"Ahmed","sequence":"first","affiliation":[{"name":"Procter and Gamble Digital Accelerator at University of Cincinnati , , ,","place":["Cincinnati, Ohio, United States, 45221"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Stephen J.","family":"Fox","sequence":"additional","affiliation":[{"name":"Procter and Gamble , Reading Innovation Centre , ,","place":["Reading, U.K., RG2 0RX"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"C. Mark","family":"Maupin","sequence":"additional","affiliation":[{"name":"Pacific Northwest National Laboratory , , ,","place":["Richland, Washington, United States, 99352"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Oreste","family":"Todini","sequence":"additional","affiliation":[{"name":"Procter and Gamble , Brussels Innovation Center , ,","place":["Brussels, Belgium, 1583"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6961-3081","authenticated-orcid":true,"given":"Dilnoza","family":"Amirkulova","sequence":"additional","affiliation":[{"name":"Procter and Gamble , Mason Business Center , , ,","place":["Mason, Ohio, United States, 45040"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,6,29]]},"reference":[{"key":"2026081111110682100_cit1","doi-asserted-by":"publisher","DOI":"10.3389\/fchem.2022.850757","article-title":"Recent Developments of Nanostructures for the Ocular\nDelivery of Natural Compounds","volume":"10","author":"Razavi","year":"2022","journal-title":"Front. 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