{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,6]],"date-time":"2026-10-06T01:53:49Z","timestamp":1791251629944,"version":"4.1.0"},"reference-count":38,"publisher":"Springer Science and Business Media LLC","issue":"10","license":[{"start":{"date-parts":[[2026,9,17]],"date-time":"2026-09-17T00:00:00Z","timestamp":1789603200000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.springernature.com\/gp\/researchers\/text-and-data-mining"},{"start":{"date-parts":[[2026,9,17]],"date-time":"2026-09-17T00:00:00Z","timestamp":1789603200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/www.springernature.com\/gp\/researchers\/text-and-data-mining"}],"content-domain":{"domain":["link.springer.com"],"crossmark-restriction":false},"short-container-title":["J Mol Model"],"published-print":{"date-parts":[[2026,10]]},"DOI":"10.1007\/s00894-026-06954-7","type":"journal-article","created":{"date-parts":[[2026,9,17]],"date-time":"2026-09-17T00:39:49Z","timestamp":1789605589000},"update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Experimental and molecular dynamics investigation of ZnO nanoparticle size effects on sunscreen performance and skin-lipid interactions"],"prefix":"10.1007","volume":"32","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-1013-6668","authenticated-orcid":false,"given":"Nigar","family":"Kantarci-Carsibasi","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Melis","family":"Ersoy","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Rana","family":"Tosun","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Shirin","family":"Tarbiat","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"297","published-online":{"date-parts":[[2026,9,17]]},"reference":[{"key":"6954_CR1","doi-asserted-by":"publisher","first-page":"751","DOI":"10.1016\/S1470-2045(09)70213-X","volume":"10","author":"F El Ghissassi","year":"2009","unstructured":"El Ghissassi F, Baan R, Straif K, Grosse Y, Secretan B, Bouvard V, Benbrahim-Tallaa L, Guha N, Freeman C, Galichet L, Cogliano V (2009) A review of human carcinogens\u2014part D: radiation. Lancet Oncol 10:751\u2013752. https:\/\/doi.org\/10.1016\/S1470-2045(09)70213-X","journal-title":"Lancet Oncol"},{"key":"6954_CR2","unstructured":"Rigel DS, Friedman R, Robinson JK, Ross MI, Cockerell CJ, Lim H, Stockfleth E, Kirkwood JM (eds) (2011) Cancer of the skin, 2nd edn. Saunders Elsevier, Philadelphia"},{"key":"6954_CR3","doi-asserted-by":"publisher","first-page":"257","DOI":"10.1200\/JCO.2010.28.7078","volume":"29","author":"AC Green","year":"2011","unstructured":"Green AC, Williams GM, Logan V, Strutton GM (2011) Reduced melanoma after regular sunscreen use: randomized trial follow-up. J Clin Oncol 29:257\u2013263. https:\/\/doi.org\/10.1200\/JCO.2010.28.7078","journal-title":"J Clin Oncol"},{"key":"6954_CR4","first-page":"198","volume":"68","author":"P Balasaraswathy","year":"2002","unstructured":"Balasaraswathy P, Kumar U, Srinivas CR, Nair S (2002) UVA and UVB in sunlight: optimal utilization of UV rays in sunlight for phototherapy. Indian J Dermatol Venereol Leprol 68:198\u2013201","journal-title":"Indian J Dermatol Venereol Leprol"},{"key":"6954_CR5","doi-asserted-by":"publisher","first-page":"867.e1","DOI":"10.1016\/j.jaad.2013.08.022","volume":"69","author":"R Jansen","year":"2013","unstructured":"Jansen R, Osterwalder U, Wang SQ, Burnett M, Lim HW (2013) Photoprotection: part II. Sunscreen: development, efficacy, and controversies. J Am Acad Dermatol 69:867.e1-867.e14. https:\/\/doi.org\/10.1016\/j.jaad.2013.08.022","journal-title":"J Am Acad Dermatol"},{"key":"6954_CR6","doi-asserted-by":"publisher","unstructured":"Anderson RR, Parrish JA (1982) Optical properties of human skin. In: Regan JD, Parrish JA (eds) The science of photomedicine. Plenum Press, New York, pp 147\u2013194. https:\/\/doi.org\/10.1007\/978-1-4684-8312-3_6","DOI":"10.1007\/978-1-4684-8312-3_6"},{"key":"6954_CR7","doi-asserted-by":"publisher","first-page":"533","DOI":"10.1111\/j.1751-1097.1966.tb09843.x","volume":"5","author":"MA Everett","year":"1966","unstructured":"Everett MA, Yeargers E, Sayre RM, Olson RL (1966) Penetration of epidermis by ultraviolet rays. Photochem Photobiol 5:533\u2013542. https:\/\/doi.org\/10.1111\/j.1751-1097.1966.tb09843.x","journal-title":"Photochem Photobiol"},{"key":"6954_CR8","doi-asserted-by":"publisher","first-page":"95","DOI":"10.2147\/NSA.S19419","volume":"4","author":"TG Smijs","year":"2011","unstructured":"Smijs TG, Pavel S (2011) Titanium dioxide and zinc oxide nanoparticles in sunscreens: focus on their safety and effectiveness. Nanotechnol Sci Appl 4:95\u2013112. https:\/\/doi.org\/10.2147\/NSA.S19419","journal-title":"Nanotechnol Sci Appl"},{"key":"6954_CR9","doi-asserted-by":"publisher","DOI":"10.1093\/acref\/9780199587438.001.0001","volume-title":"A dictionary of mechanical engineering","author":"T Atkins","year":"2013","unstructured":"Atkins T, Escudier M (2013) A dictionary of mechanical engineering. Oxford University Press, Oxford. https:\/\/doi.org\/10.1093\/acref\/9780199587438.001.0001"},{"key":"6954_CR10","doi-asserted-by":"publisher","first-page":"434","DOI":"10.1002\/wnan.44","volume":"1","author":"A Elder","year":"2009","unstructured":"Elder A, Vidyasagar S, DeLouise L (2009) Physicochemical factors that affect metal and metal oxide nanoparticle passage across epithelial barriers. WIREs Nanomed Nanobiotechnol 1:434\u2013450. https:\/\/doi.org\/10.1002\/wnan.44","journal-title":"WIREs Nanomed Nanobiotechnol"},{"key":"6954_CR11","doi-asserted-by":"publisher","first-page":"2215","DOI":"10.1038\/jid.2012.43","volume":"132","author":"I Iwai","year":"2012","unstructured":"Iwai I, Han H, den Hollander L, Svensson S, \u00d6fverstedt LG, Anwar J, Brewer J, Bloksgaard M, Laloeuf A, Nosek D, Masich S, Bagatolli LA, Skoglund U, Norl\u00e9n L (2012) The human skin barrier is organized as stacked bilayers of fully extended ceramides with cholesterol molecules associated with the ceramide sphingoid moiety. J Invest Dermatol 132:2215\u20132225. https:\/\/doi.org\/10.1038\/jid.2012.43","journal-title":"J Invest Dermatol"},{"key":"6954_CR12","doi-asserted-by":"publisher","first-page":"149","DOI":"10.1016\/j.jsb.2018.04.005","volume":"203","author":"M Lundborg","year":"2018","unstructured":"Lundborg M, Narangifard A, Wennberg CL, Lindahl E, Daneholt B, Norl\u00e9n L (2018) Human skin barrier structure and function analyzed by cryo-EM and molecular dynamics simulation. J Struct Biol 203:149\u2013161. https:\/\/doi.org\/10.1016\/j.jsb.2018.04.005","journal-title":"J Struct Biol"},{"key":"6954_CR13","doi-asserted-by":"publisher","first-page":"1926","DOI":"10.1016\/j.bbamem.2016.05.006","volume":"1858","author":"EH Mojumdar","year":"2016","unstructured":"Mojumdar EH, Gooris GS, Groen D, Barlow DJ, Lawrence MJ, Dem\u00e9 B, Bouwstra JA (2016) Stratum corneum lipid matrix: location of acyl ceramide and cholesterol in the unit cell of the long periodicity phase. Biochim Biophys Acta Biomembr 1858:1926\u20131934. https:\/\/doi.org\/10.1016\/j.bbamem.2016.05.006","journal-title":"Biochim Biophys Acta Biomembr"},{"key":"6954_CR14","doi-asserted-by":"publisher","first-page":"285","DOI":"10.1016\/j.jid.2021.06.037","volume":"142","author":"L Norl\u00e9n","year":"2022","unstructured":"Norl\u00e9n L, Lundborg M, Wennberg C, Narangifard A, Daneholt B (2022) The skin\u2019s barrier: a cryo-EM based overview of its architecture and stepwise formation. J Invest Dermatol 142:285\u2013292. https:\/\/doi.org\/10.1016\/j.jid.2021.06.037","journal-title":"J Invest Dermatol"},{"key":"6954_CR15","doi-asserted-by":"publisher","DOI":"10.2340\/actadv.v103.13356","volume":"103","author":"L Norl\u00e9n","year":"2023","unstructured":"Norl\u00e9n L (2023) Molecular organization of the skin barrier. Acta Derm Venereol 103:adv13356. https:\/\/doi.org\/10.2340\/actadv.v103.13356","journal-title":"Acta Derm Venereol"},{"key":"6954_CR16","doi-asserted-by":"publisher","first-page":"140","DOI":"10.1093\/toxsci\/kfq243","volume":"118","author":"B Gulson","year":"2010","unstructured":"Gulson B, McCall M, Korsch M, Gomez L, Casey P, Oytam Y, Taylor A, McCulloch M, Trotter J, Kinsley L (2010) Small amounts of zinc from zinc oxide particles in sunscreens applied outdoors are absorbed through human skin. Toxicol Sci 118:140\u2013149. https:\/\/doi.org\/10.1093\/toxsci\/kfq243","journal-title":"Toxicol Sci"},{"key":"6954_CR17","doi-asserted-by":"publisher","first-page":"308","DOI":"10.1016\/j.jid.2018.08.024","volume":"139","author":"YH Mohammed","year":"2019","unstructured":"Mohammed YH, Holmes AM, Haridass IN, Sanchez WY, Studier H, Grice JE, Benson HAE, Roberts MS (2019) Support for the safe use of zinc oxide nanoparticle sunscreens: lack of skin penetration or cellular toxicity after repeated application in volunteers. J Invest Dermatol 139:308\u2013315. https:\/\/doi.org\/10.1016\/j.jid.2018.08.024","journal-title":"J Invest Dermatol"},{"key":"6954_CR18","doi-asserted-by":"publisher","first-page":"3640","DOI":"10.1021\/acsabm.0c00280","volume":"3","author":"AM Holmes","year":"2020","unstructured":"Holmes AM, Kempson I, Turnbull T, Paterson D, Roberts MS (2020) Penetration of zinc into human skin after topical application of nano zinc oxide used in commercial sunscreen formulations. ACS Appl Bio Mater 3:3640\u20133647. https:\/\/doi.org\/10.1021\/acsabm.0c00280","journal-title":"ACS Appl Bio Mater"},{"key":"6954_CR19","doi-asserted-by":"publisher","DOI":"10.3390\/ijms222212372","volume":"22","author":"Z Khabir","year":"2021","unstructured":"Khabir Z, Holmes AM, Lai YJ, Liang L, Deva A, Polikarpov MA, Roberts MS, Zvyagin AV (2021) Human epidermal zinc concentrations after topical application of ZnO nanoparticles in sunscreens. Int J Mol Sci 22:12372. https:\/\/doi.org\/10.3390\/ijms222212372","journal-title":"Int J Mol Sci"},{"key":"6954_CR20","doi-asserted-by":"publisher","first-page":"1810","DOI":"10.1021\/acsnano.5b04148","volume":"10","author":"AM Holmes","year":"2016","unstructured":"Holmes AM, Song Z, Moghimi HR, Roberts MS (2016) Relative penetration of zinc oxide and zinc ions into human skin after application of different zinc oxide formulations. ACS Nano 10:1810\u20131819. https:\/\/doi.org\/10.1021\/acsnano.5b04148","journal-title":"ACS Nano"},{"key":"6954_CR21","doi-asserted-by":"publisher","DOI":"10.3390\/cosmetics11010006","volume":"11","author":"G Assis Dias Alves","year":"2024","unstructured":"Assis Dias Alves G, Cuelho CHF, Fonseca MJV, Maia Campos PMBG (2024) Development of topical formulations containing 20% of coated and uncoated zinc oxide nanoparticles: stability assessment and penetration evaluation by reflectance confocal laser microscopy. Cosmetics 11:6. https:\/\/doi.org\/10.3390\/cosmetics11010006","journal-title":"Cosmetics"},{"key":"6954_CR22","doi-asserted-by":"publisher","first-page":"3837","DOI":"10.1016\/j.bpj.2022.09.009","volume":"121","author":"M Lundborg","year":"2022","unstructured":"Lundborg M, Wennberg C, Lidmar J, Hess B, Lindahl E, Norl\u00e9n L (2022) Skin permeability prediction with MD simulation sampling spatial and alchemical reaction coordinates. Biophys J 121:3837\u20133849. https:\/\/doi.org\/10.1016\/j.bpj.2022.09.009","journal-title":"Biophys J"},{"key":"6954_CR23","doi-asserted-by":"publisher","DOI":"10.1063\/5.0044352","volume":"154","author":"M Lundborg","year":"2021","unstructured":"Lundborg M, Lidmar J, Hess B (2021) The accelerated weight histogram method for alchemical free energy calculations. J Chem Phys 154:204103. https:\/\/doi.org\/10.1063\/5.0044352","journal-title":"J Chem Phys"},{"key":"6954_CR24","doi-asserted-by":"publisher","first-page":"4900","DOI":"10.1021\/acs.jcim.3c00625","volume":"63","author":"C Wennberg","year":"2023","unstructured":"Wennberg C, Lundborg M, Lindahl E, Norl\u00e9n L (2023) Understanding drug skin permeation enhancers using molecular dynamics simulations. J Chem Inf Model 63:4900\u20134911. https:\/\/doi.org\/10.1021\/acs.jcim.3c00625","journal-title":"J Chem Inf Model"},{"key":"6954_CR25","doi-asserted-by":"publisher","first-page":"8987","DOI":"10.1021\/acs.jpcb.6b05451","volume":"120","author":"R Gupta","year":"2016","unstructured":"Gupta R, Sridhar DB, Rai B (2016) Molecular dynamics simulation study of permeation of molecules through skin lipid bilayer. J Phys Chem B 120:8987\u20138996. https:\/\/doi.org\/10.1021\/acs.jpcb.6b05451","journal-title":"J Phys Chem B"},{"key":"6954_CR26","doi-asserted-by":"publisher","first-page":"1456","DOI":"10.1038\/s41598-018-37900-0","volume":"9","author":"R Gupta","year":"2019","unstructured":"Gupta R, Dwadasi BS, Rai B, Mitragotri S (2019) Effect of chemical permeation enhancers on skin permeability: in silico screening using molecular dynamics simulations. Sci Rep 9:1456. https:\/\/doi.org\/10.1038\/s41598-018-37900-0","journal-title":"Sci Rep"},{"key":"6954_CR27","doi-asserted-by":"publisher","first-page":"328","DOI":"10.1016\/j.ejps.2017.06.020","volume":"106","author":"P Rocco","year":"2017","unstructured":"Rocco P, Cilurzo F, Minghetti P, Vistoli G, Pedretti A (2017) Molecular dynamics as a tool for in silico screening of skin permeability. Eur J Pharm Sci 106:328\u2013335. https:\/\/doi.org\/10.1016\/j.ejps.2017.06.020","journal-title":"Eur J Pharm Sci"},{"key":"6954_CR28","first-page":"121","volume":"61","author":"JS Mansur","year":"1986","unstructured":"Mansur JS, Breder MNR, Mansur MCA, Azulay RD (1986) Determination of sun protection factor by spectrophotometry. An Bras Dermatol 61:121\u2013124","journal-title":"An Bras Dermatol"},{"key":"6954_CR29","doi-asserted-by":"publisher","DOI":"10.1063\/1.4812323","volume":"1","author":"A Jain","year":"2013","unstructured":"Jain A, Ong SP, Hautier G, Chen W, Richards WD, Dacek S, Cholia S, Gunter D, Skinner D, Ceder G, Persson KA (2013) Commentary: the materials project: a materials genome approach to accelerating materials innovation. APL Mater 1:011002. https:\/\/doi.org\/10.1063\/1.4812323","journal-title":"APL Mater"},{"key":"6954_CR30","doi-asserted-by":"publisher","DOI":"10.1038\/s41563-025-02272-0","author":"MK Horton","year":"2025","unstructured":"Horton MK, Huck P, Yang RX, Munro JM, Dwaraknath S, Ganose AM, Kingsbury RS, Wen M, Shen JX, Mathis TS, Kaplan AD, Berket K, Riebesell J, George J, Rosen AS, Spotte-Smith EWC, McDermott MJ, Cohen OA, Dunn A et al (2025) Accelerated data-driven materials science with the materials project. Nat Mater. https:\/\/doi.org\/10.1038\/s41563-025-02272-0","journal-title":"Nat Mater"},{"key":"6954_CR31","doi-asserted-by":"publisher","first-page":"1129","DOI":"10.1016\/j.neuron.2018.08.011","volume":"99","author":"SA Hollingsworth","year":"2018","unstructured":"Hollingsworth SA, Dror RO (2018) Molecular dynamics simulation for all. Neuron 99:1129\u20131143. https:\/\/doi.org\/10.1016\/j.neuron.2018.08.011","journal-title":"Neuron"},{"key":"6954_CR32","doi-asserted-by":"publisher","DOI":"10.1093\/oso\/9780198803195.001.0001","volume-title":"Computer simulation of liquids","author":"MP Allen","year":"2017","unstructured":"Allen MP, Tildesley DJ (2017) Computer simulation of liquids, 2nd edn. Oxford University Press, Oxford. https:\/\/doi.org\/10.1093\/oso\/9780198803195.001.0001","edition":"2nd edn"},{"key":"6954_CR33","doi-asserted-by":"publisher","first-page":"559","DOI":"10.1111\/j.1751-1097.1979.tb07090.x","volume":"29","author":"RM Sayre","year":"1979","unstructured":"Sayre RM, Agin PP, LeVee GJ, Marlowe E (1979) A comparison of in vivo and in vitro testing of sunscreening formulas. Photochem Photobiol 29:559\u2013566. https:\/\/doi.org\/10.1111\/j.1751-1097.1979.tb07090.x","journal-title":"Photochem Photobiol"},{"key":"6954_CR34","volume-title":"In vitro method for the determination of the UVA protection factor and \u201ccritical wavelength\u201d values of sunscreen products","author":"COLIPA","year":"2011","unstructured":"COLIPA (2011) In vitro method for the determination of the UVA protection factor and \u201ccritical wavelength\u201d values of sunscreen products. Guideline, The European Cosmetic, Toiletry and Perfumery Association (COLIPA), Brussels"},{"key":"6954_CR35","doi-asserted-by":"publisher","first-page":"15","DOI":"10.3109\/17435390903502028","volume":"4","author":"MJ Osmond","year":"2010","unstructured":"Osmond MJ, McCall MJ (2010) Zinc oxide nanoparticles in modern sunscreens: an analysis of potential exposure and hazard. Nanotoxicology 4:15\u201341. https:\/\/doi.org\/10.3109\/17435390903502028","journal-title":"Nanotoxicology"},{"key":"6954_CR36","doi-asserted-by":"publisher","first-page":"219","DOI":"10.1007\/s40820-015-0040-x","volume":"7","author":"A Sirelkhatim","year":"2015","unstructured":"Sirelkhatim A, Mahmud S, Seeni A, Kaus NHM, Ann LC, Bakhori SKM, Hasan H, Mohamad D (2015) Review on zinc oxide nanoparticles: antibacterial activity and toxicity mechanism. Nano-Micro Lett 7:219\u2013242. https:\/\/doi.org\/10.1007\/s40820-015-0040-x","journal-title":"Nano-Micro Lett"},{"key":"6954_CR37","doi-asserted-by":"publisher","DOI":"10.1201\/b18868","volume-title":"Food emulsions: principles, practices, and techniques","author":"DJ McClements","year":"2015","unstructured":"McClements DJ (2015) Food emulsions: principles, practices, and techniques, 3rd edn. CRC Press, Boca Raton","edition":"3rd edn"},{"key":"6954_CR38","doi-asserted-by":"publisher","DOI":"10.1515\/9783110587500","volume-title":"Emulsion formation and stability","author":"TF Tadros","year":"2018","unstructured":"Tadros TF (2018) Emulsion formation and stability, 2nd edn. Walter de Gruyter, Berlin. https:\/\/doi.org\/10.1515\/9783110587500","edition":"2nd edn"}],"container-title":["Journal of Molecular Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1007\/s00894-026-06954-7.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/article\/10.1007\/s00894-026-06954-7","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1007\/s00894-026-06954-7.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,10,6]],"date-time":"2026-10-06T01:28:09Z","timestamp":1791250089000},"score":1,"resource":{"primary":{"URL":"https:\/\/link.springer.com\/10.1007\/s00894-026-06954-7"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,9,17]]},"references-count":38,"journal-issue":{"issue":"10","published-print":{"date-parts":[[2026,10]]}},"alternative-id":["6954"],"URL":"https:\/\/doi.org\/10.1007\/s00894-026-06954-7","relation":{},"ISSN":["1610-2940","0948-5023"],"issn-type":[{"value":"1610-2940","type":"print"},{"value":"0948-5023","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,9,17]]},"assertion":[{"value":"10 August 2026","order":1,"name":"received","label":"Received","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"7 September 2026","order":2,"name":"accepted","label":"Accepted","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"17 September 2026","order":3,"name":"first_online","label":"First Online","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"The authors declare no competing interests.","order":1,"name":"Ethics","label":"Competing interests","group":{"name":"EthicsHeading","label":"Declarations"}},{"value":"The authors declare that generative artificial intelligence (AI) tools were used solely to improve the readability and language of the manuscript. All scientific content, molecular dynamics simulations, experiments, data analysis, interpretation of the results, and conclusions were performed and verified by the authors.","order":2,"name":"Ethics","label":"Statement of usage of artificial intelligence","group":{"name":"EthicsHeading","label":"Declarations"}}],"article-number":"376"}}