{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,10,30]],"date-time":"2025-10-30T01:10:04Z","timestamp":1761786604040,"version":"build-2065373602"},"reference-count":81,"publisher":"MDPI AG","issue":"11","license":[{"start":{"date-parts":[[2025,10,29]],"date-time":"2025-10-29T00:00:00Z","timestamp":1761696000000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Membranes"],"abstract":"<jats:p>Ergothioneine is a potent non-toxic and very stable antioxidant which is synthesized by fungi, algae, and bacteria but not animals or higher plants. Ergothioneine has been widely used in cosmetics; dietary supplements; and medicine to treat diabetes, cancer, as well as cardiovascular, neurodegenerative, and liver diseases. Ergothioneine presents two tautomeric forms: thione, the majoritarian and more stable form (ERGO), and thiol (ERGT). Ergothioneine cannot cross cell membranes, and human cells rely on a specific transporter, OCTN1, to transport ingested ERGO to different parts of the body. Ergothioneine is very hydrophilic, and it is supposed to act at the water level but not at the membrane one. In this work, I studied the interaction of ERGO and ERGT with a complex biomembrane using molecular dynamics (MD). MD suggests that ERGO, but not ERGT, inserts spontaneously into the membrane interphase and can move from the membrane interphase to the water phase and vice versa, and no oligomerization was observed. Furthermore, ERGO, when inserted in the membrane, does not alter the hydrocarbon chain order. Therefore, ERGO (the thione form of ergothioneine), but not ERGT (the thiol form), might act at both the water and membrane interphase levels.<\/jats:p>","DOI":"10.3390\/membranes15110328","type":"journal-article","created":{"date-parts":[[2025,10,30]],"date-time":"2025-10-30T00:50:19Z","timestamp":1761785419000},"page":"328","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Ergothioneine Thione Spontaneously Binds to and Detaches from the Membrane Interphase"],"prefix":"10.3390","volume":"15","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-5148-141X","authenticated-orcid":false,"given":"Jos\u00e9","family":"Villala\u00edn","sequence":"first","affiliation":[{"name":"Institute of Research, Development, and Innovation in Healthcare Biotechnology (IDiBE), Universitas \u201cMiguel Hern\u00e1ndez\u201d, E-03202 Alicante, Spain"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"1968","published-online":{"date-parts":[[2025,10,29]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"7505","DOI":"10.1080\/10408398.2023.2185766","article-title":"Ergothioneine: New Functional Factor in Fermented Foods","volume":"64","author":"Xiong","year":"2024","journal-title":"Crit. Rev. Food Sci. Nutr."},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"580","DOI":"10.1080\/07388551.2020.1869692","article-title":"The Current Status of Biotechnological Production and the Application of a Novel Antioxidant Ergothioneine","volume":"41","author":"Han","year":"2021","journal-title":"Crit. Rev. Biotechnol."},{"key":"ref_3","doi-asserted-by":"crossref","unstructured":"Lei, Z., Feng, Y., Zhang, W., Jiang, Y., Chen, M., Jiang, W., and Xin, F. (2025). Research Progress and Development Prospects of Microbial Synthesis of Ergothioneine. World J. Microbiol. Biotechnol., 41.","DOI":"10.1007\/s11274-025-04415-6"},{"key":"ref_4","doi-asserted-by":"crossref","unstructured":"Sato, S., Saika, A., Koshiyama, T., Higashiyama, Y., Fukuoka, T., and Morita, T. (2025). Biosynthesis of Ergothioneine: Current State, Achievements, and Perspectives. Appl. Microbiol. Biotechnol., 109.","DOI":"10.1007\/s00253-025-13476-4"},{"key":"ref_5","doi-asserted-by":"crossref","unstructured":"Wen, T., Chen, W., Wang, F., Zhang, R., Chen, C., Zhang, M., and Ma, T. (2025). The Roles and Functions of Ergothioneine in Metabolic Diseases. J. Nutr. Biochem., 141.","DOI":"10.1016\/j.jnutbio.2025.109895"},{"key":"ref_6","doi-asserted-by":"crossref","first-page":"S75","DOI":"10.1016\/j.ypmed.2011.12.028","article-title":"The Bioavailability of Ergothioneine from Mushrooms (Agaricus bisporus) and the Acute Effects on Antioxidant Capacity and Biomarkers of Inflammation","volume":"54","author":"Beelman","year":"2012","journal-title":"Prev. Med."},{"key":"ref_7","doi-asserted-by":"crossref","unstructured":"Syahputra, R.A., Ahmed, A., Barus, A.G.B., Putri, S.K., Tan, M.W., Chandra, Q.M., Angiosaki, Y., and Lu, F.C. (2025). Ergothioneine as a Functional Nutraceutical: Mechanisms, Bioavailability, and Therapeutic Implications. J. Nutr. Biochem., 145.","DOI":"10.1016\/j.jnutbio.2025.110006"},{"key":"ref_8","doi-asserted-by":"crossref","first-page":"e70301","DOI":"10.1002\/fsn3.70301","article-title":"Algal and Fungal Antioxidants Alleviate Oxidative Stress-Induced Reproductive Defects","volume":"13","author":"Arslan","year":"2025","journal-title":"Food Sci. Nutr."},{"key":"ref_9","doi-asserted-by":"crossref","unstructured":"Zhang, H., Liu, Z., Wang, Z., Lei, Z., Jia, Y., Chen, W., Shi, R., and Wang, C. (2025). A Review of Novel Antioxidant Ergothioneine: Biosynthesis Pathways, Production, Function and Food Applications. Foods, 14.","DOI":"10.3390\/foods14091588"},{"key":"ref_10","doi-asserted-by":"crossref","first-page":"191","DOI":"10.1093\/procel\/pwad048","article-title":"Ergothioneine and its Congeners: Anti-Ageing Mechanisms and Pharmacophore Biosynthesis","volume":"15","author":"Chen","year":"2024","journal-title":"Protein Cell"},{"key":"ref_11","doi-asserted-by":"crossref","first-page":"2499","DOI":"10.1007\/s00204-023-03562-9","article-title":"Reactive Oxygen Species, Toxicity, Oxidative Stress, and Antioxidants: Chronic Diseases and Aging","volume":"97","author":"Jomova","year":"2023","journal-title":"Arch. Toxicol."},{"key":"ref_12","doi-asserted-by":"crossref","unstructured":"Liuzzi, G.M., Petraglia, T., Latronico, T., Crescenzi, A., and Rossano, R. (2023). Antioxidant Compounds from Edible Mushrooms as Potential Candidates for Treating Age-Related Neurodegenerative Diseases. Nutrients, 15.","DOI":"10.3390\/nu15081913"},{"key":"ref_13","doi-asserted-by":"crossref","unstructured":"Liu, H.-M., Tang, W., Wang, X.-Y., Jiang, J.-J., Zhang, W., and Wang, W. (2023). Safe and Effective Antioxidant: The Biological Mechanism and Potential Pathways of Ergothioneine in the Skin. Molecules, 28.","DOI":"10.3390\/molecules28041648"},{"key":"ref_14","doi-asserted-by":"crossref","first-page":"104","DOI":"10.1017\/S0007114522003592","article-title":"Ergothioneine: An Underrecognised Dietary Micronutrient Required for Healthy Ageing?","volume":"129","author":"Tian","year":"2023","journal-title":"Br. J. Nutr."},{"key":"ref_15","doi-asserted-by":"crossref","first-page":"133","DOI":"10.2174\/1871525719666210809122541","article-title":"Cardioprotective Effects and In-silico Antioxidant Mechanism of L-Ergothioneine in Experimental Type-2 Diabetic Rats","volume":"20","author":"Dare","year":"2022","journal-title":"Cardiovasc. Hematol. Agents Med. Chem."},{"key":"ref_16","doi-asserted-by":"crossref","first-page":"100046","DOI":"10.1016\/j.dmd.2025.100046","article-title":"Identification of Selective Substrates and Inhibitors of the Major Human Renal Uptake Transporters","volume":"53","author":"Tsang","year":"2025","journal-title":"Drug Metab. Dispos."},{"key":"ref_17","doi-asserted-by":"crossref","first-page":"265","DOI":"10.34067\/KID.0000000645","article-title":"Depletion by Hemodialysis of the Antioxidant Ergothioneine","volume":"6","author":"Suba","year":"2025","journal-title":"Kidney360"},{"key":"ref_18","doi-asserted-by":"crossref","first-page":"494","DOI":"10.1159\/000522341","article-title":"The Proximal Tubule as the Pathogenic and Therapeutic Target in Acute Kidney Injury","volume":"146","author":"Ho","year":"2022","journal-title":"Nephron"},{"key":"ref_19","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1038\/s41514-024-00191-z","article-title":"Long-Term Intake of Tamogi-Take Mushroom (Pleurotus cornucopiae) Mitigates Age-Related Cardiovascular Dysfunction and Extends Healthy Life Expectancy","volume":"11","author":"Sato","year":"2025","journal-title":"NPJ Aging"},{"key":"ref_20","doi-asserted-by":"crossref","unstructured":"Fong, Z.W., Tang, R.M.Y., Cheah, I.K., Leow, D.M.K., Chen, L., and Halliwell, B. (2024). Ergothioneine and Mitochondria: An Important Protective Mechanism?. Biochem. Biophys. Res. Commun., 726.","DOI":"10.1016\/j.bbrc.2024.150269"},{"key":"ref_21","doi-asserted-by":"crossref","unstructured":"Thomas, T.A., Francis, R.O., Zimring, J.C., Kao, J.P., Nemkov, T., and Spitalnik, S.L. (2024). The Role of Ergothioneine in Red Blood Cell Biology: A Review and Perspective. Antioxidants, 13.","DOI":"10.3390\/antiox13060717"},{"key":"ref_22","doi-asserted-by":"crossref","first-page":"89","DOI":"10.1016\/j.toxlet.2024.05.014","article-title":"Impact of Aging and Ergothioneine Pre-Treatment on Naphthalene Toxicity in Lung","volume":"397","author":"Evans","year":"2024","journal-title":"Toxicol. Lett."},{"key":"ref_23","doi-asserted-by":"crossref","first-page":"60","DOI":"10.1016\/j.freeradbiomed.2024.03.009","article-title":"Are Age-Related Neurodegenerative Diseases Caused by a Lack of the Diet-Derived Compound Ergothioneine?","volume":"217","author":"Halliwell","year":"2024","journal-title":"Free Radic. Biol. Med."},{"key":"ref_24","doi-asserted-by":"crossref","first-page":"841","DOI":"10.1177\/13872877241291253","article-title":"Investigating the Efficacy of Ergothioneine to Delay Cognitive Decline in Mild Cognitively Impaired Subjects: A Pilot Study","volume":"102","author":"Yau","year":"2024","journal-title":"J. Alzheimers Dis."},{"key":"ref_25","doi-asserted-by":"crossref","unstructured":"Mayayo-Vallverdu, C., Lopez de Heredia, M., Prat, E., Gonzalez, L., Espino Guarch, M., Vilches, C., Munoz, L., Asensi, M.A., Serra, C., and Llebaria, A. (2023). The Antioxidant L-Ergothioneine Prevents Cystine Lithiasis in the Slc7a9(\u2212\/\u2212) Mouse Model of Cystinuria. Redox Biol., 64.","DOI":"10.1016\/j.redox.2023.102801"},{"key":"ref_26","doi-asserted-by":"crossref","first-page":"80","DOI":"10.1186\/s12937-021-00738-w","article-title":"Prospective Study of Dietary Mushroom Intake and Risk of Mortality: Results from Continuous National Health and Nutrition Examination Survey (NHANES) 2003\u20132014 and a Meta-Analysis","volume":"20","author":"Ba","year":"2021","journal-title":"Nutr. J."},{"key":"ref_27","doi-asserted-by":"crossref","first-page":"1306","DOI":"10.1089\/ars.2021.0043","article-title":"Ergothioneine: A Stress Vitamin with Antiaging, Vascular, and Neuroprotective Roles?","volume":"36","author":"Paul","year":"2022","journal-title":"Antioxid. Redox Signal."},{"key":"ref_28","doi-asserted-by":"crossref","first-page":"323","DOI":"10.1146\/annurev-food-060822-122236","article-title":"Diet-Derived Antioxidants: The Special Case of Ergothioneine","volume":"14","author":"Halliwell","year":"2023","journal-title":"Annu. Rev. Food Sci. Technol."},{"key":"ref_29","first-page":"e05060","article-title":"Statement on the Safety of Synthetic L-Ergothioneine as a Novel Food\u2014Supplementary Dietary Exposure and Safety Assessment for Infants and Young Children, Pregnant and Breastfeeding Women","volume":"15","author":"Turck","year":"2017","journal-title":"EFSA J."},{"key":"ref_30","doi-asserted-by":"crossref","first-page":"693","DOI":"10.1016\/j.cell.2022.12.032","article-title":"Hallmarks of Neurodegenerative Diseases","volume":"186","author":"Wilson","year":"2023","journal-title":"Cell"},{"key":"ref_31","doi-asserted-by":"crossref","unstructured":"Cores, \u00c1., Carmona-Zafra, N., Clerigu\u00e9, J., Villacampa, M., and Men\u00e9ndez, J.C. (2023). Quinones as Neuroprotective Agents. Antioxidants, 12.","DOI":"10.3390\/antiox12071464"},{"key":"ref_32","doi-asserted-by":"crossref","first-page":"1299","DOI":"10.1002\/1873-3468.14264","article-title":"Matching Chemical Properties to Molecular Biological Activities Opens a New Perspective on L-Ergothioneine","volume":"596","author":"Yadan","year":"2022","journal-title":"FEBS Lett."},{"key":"ref_33","doi-asserted-by":"crossref","unstructured":"Cheah, I.K., and Halliwell, B. (2021). Ergothioneine, Recent Developments. Redox Biol., 42.","DOI":"10.1016\/j.redox.2021.101868"},{"key":"ref_34","doi-asserted-by":"crossref","first-page":"784","DOI":"10.1016\/j.bbadis.2011.09.017","article-title":"Ergothioneine; Antioxidant Potential, Physiological Function and Role in Disease","volume":"1822","author":"Cheah","year":"2012","journal-title":"Biochim. Biophys. Acta"},{"key":"ref_35","doi-asserted-by":"crossref","first-page":"234","DOI":"10.1016\/j.freeradbiomed.2020.10.010","article-title":"Reflections of an Aging Free Radical","volume":"161","author":"Halliwell","year":"2020","journal-title":"Free Radic. Biol. Med."},{"key":"ref_36","doi-asserted-by":"crossref","first-page":"3357","DOI":"10.1002\/1873-3468.13123","article-title":"Ergothioneine\u2014A Diet-Derived Antioxidant with Therapeutic Potential","volume":"592","author":"Halliwell","year":"2018","journal-title":"FEBS Lett."},{"key":"ref_37","doi-asserted-by":"crossref","unstructured":"Pochini, L., Barone, F., Console, L., Brunocilla, C., Galluccio, M., Scalise, M., and Indiveri, C. (2024). OCTN1 (SLC22A4) Displays Two Different Transport Pathways for Organic Cations or Zwitterions. Biochim. Biophys. Acta Biomembr., 1866.","DOI":"10.1016\/j.bbamem.2023.184263"},{"key":"ref_38","doi-asserted-by":"crossref","unstructured":"Pochini, L., Galluccio, M., Scalise, M., Console, L., Pappacoda, G., and Indiveri, C. (2022). OCTN1: A Widely Studied but Still Enigmatic Organic Cation Transporter Linked to Human Pathology and Drug Interactions. Int. J. Mol. Sci., 23.","DOI":"10.3390\/ijms23020914"},{"key":"ref_39","doi-asserted-by":"crossref","first-page":"1252","DOI":"10.1002\/1873-3468.14269","article-title":"The Ergothioneine Transporter (ETT): Substrates and Locations, an Inventory","volume":"596","author":"Hartmann","year":"2022","journal-title":"FEBS Lett."},{"key":"ref_40","doi-asserted-by":"crossref","first-page":"S71","DOI":"10.1016\/j.ypmed.2011.12.001","article-title":"The Ergothioneine Transporter Controls and Indicates Ergothioneine Activity\u2014A Review","volume":"54","year":"2012","journal-title":"Prev. Med."},{"key":"ref_41","doi-asserted-by":"crossref","first-page":"245","DOI":"10.1016\/j.bbrc.2015.12.124","article-title":"Ergothioneine, an Adaptive Antioxidant for the Protection of Injured Tissues? A Hypothesis","volume":"470","author":"Halliwell","year":"2016","journal-title":"Biochem. Biophys. Res. Commun."},{"key":"ref_42","doi-asserted-by":"crossref","first-page":"832","DOI":"10.1007\/s11095-010-0076-z","article-title":"Gene Knockout and Metabolome Analysis of Carnitine\/Organic Cation Transporter OCTN1","volume":"27","author":"Kato","year":"2010","journal-title":"Pharm. Res."},{"key":"ref_43","doi-asserted-by":"crossref","first-page":"14","DOI":"10.3109\/10715762.2015.1099642","article-title":"Liver Ergothioneine Accumulation in a Guinea Pig Model of Non-Alcoholic Fatty Liver Disease. A Possible Mechanism of Defence?","volume":"50","author":"Cheah","year":"2016","journal-title":"Free Radic. Res."},{"key":"ref_44","doi-asserted-by":"crossref","first-page":"17","DOI":"10.1016\/j.bbrc.2022.08.098","article-title":"Reactive Oxygen Species (ROS), Oxygen Radicals and Antioxidants: Where Are We Now, Where Is the Field Going and Where Should We Go?","volume":"633","author":"Halliwell","year":"2022","journal-title":"Biochem. Biophys. Res. Commun."},{"key":"ref_45","doi-asserted-by":"crossref","first-page":"542","DOI":"10.1016\/j.cmet.2024.12.008","article-title":"Ergothioneine Improves Healthspan of Aged Animals by Enhancing cGPDH Activity through CSE-Dependent Persulfidation","volume":"37","author":"Petrovic","year":"2025","journal-title":"Cell Metab."},{"key":"ref_46","doi-asserted-by":"crossref","unstructured":"Fu, T.T., and Shen, L. (2022). Ergothioneine as a Natural Antioxidant Against Oxidative Stress-Related Diseases. Front. Pharmacol., 13.","DOI":"10.3389\/fphar.2022.850813"},{"key":"ref_47","doi-asserted-by":"crossref","first-page":"193","DOI":"10.1089\/ars.2016.6778","article-title":"Administration of Pure Ergothioneine to Healthy Human Subjects: Uptake, Metabolism, and Effects on Biomarkers of Oxidative Damage and Inflammation","volume":"26","author":"Cheah","year":"2017","journal-title":"Antioxid. Redox Signal."},{"key":"ref_48","doi-asserted-by":"crossref","first-page":"1175","DOI":"10.1093\/bbb\/zbab006","article-title":"A Proposed Antioxidation Mechanism of Ergothioneine Based on the Chemically Derived Oxidation Product Hercynine and Further Decomposition Products","volume":"85","author":"Ando","year":"2021","journal-title":"Biosci. Biotechnol. Biochem."},{"key":"ref_49","doi-asserted-by":"crossref","first-page":"1134","DOI":"10.1038\/cdd.2009.163","article-title":"The Unusual Amino Acid L-Ergothioneine Is a Physiologic Cytoprotectant","volume":"17","author":"Paul","year":"2010","journal-title":"Cell Death Differ."},{"key":"ref_50","unstructured":"Lamprecht, M. (2015). Well-Known Antioxidants and Newcomers in Sport Nutrition: Coenzyme Q10, Quercetin, Resveratrol, Pterostilbene, Pycnogenol and Astaxanthin. Antioxidants in Sport Nutrition, CRC Press\/Taylor & Francis."},{"key":"ref_51","doi-asserted-by":"crossref","first-page":"14554","DOI":"10.1021\/ja507832e","article-title":"Lipid Organization of the Plasma Membrane","volume":"136","author":"Melo","year":"2014","journal-title":"J. Am. Chem. Soc."},{"key":"ref_52","doi-asserted-by":"crossref","first-page":"920","DOI":"10.1039\/C8MD00166A","article-title":"An Overview of Recent Molecular Dynamics Applications as Medicinal Chemistry Tools for the Undruggable Site Challenge","volume":"9","author":"Perricone","year":"2018","journal-title":"Medchemcomm"},{"key":"ref_53","doi-asserted-by":"crossref","unstructured":"Villalain, J. (2025). Location and Dynamics of Nymphaeol A in a Complex Membrane. Membranes, 15.","DOI":"10.3390\/membranes15060163"},{"key":"ref_54","doi-asserted-by":"crossref","first-page":"105512","DOI":"10.1016\/j.chemphyslip.2025.105512","article-title":"Location and Dynamics of Astaxanthin in the Membrane","volume":"270","author":"Villalain","year":"2025","journal-title":"Chem. Phys. Lipids"},{"key":"ref_55","doi-asserted-by":"crossref","first-page":"1201","DOI":"10.3390\/jox14030068","article-title":"Bisphenol F and Bisphenol S in a Complex Biomembrane: Comparison with Bisphenol A","volume":"14","author":"Villalain","year":"2024","journal-title":"J. Xenobiot."},{"key":"ref_56","doi-asserted-by":"crossref","first-page":"044130","DOI":"10.1063\/5.0014475","article-title":"Scalable Molecular Dynamics on CPU and GPU Architectures with NAMD","volume":"153","author":"Phillips","year":"2020","journal-title":"J. Chem. Phys."},{"key":"ref_57","doi-asserted-by":"crossref","first-page":"3257","DOI":"10.1021\/ct300400x","article-title":"Optimization of the Additive CHARMM All-Atom Protein Force Field Targeting Improved Sampling of the Backbone Phi, Psi and Side-Chain Chi(1) and Chi(2) Dihedral Angles","volume":"8","author":"Best","year":"2012","journal-title":"J. Chem. Theory Comput."},{"key":"ref_58","doi-asserted-by":"crossref","first-page":"671","DOI":"10.1002\/jcc.21367","article-title":"CHARMM General Force Field: A Force Field for Drug-like Molecules Compatible with the CHARMM All-Atom Additive Biological Force Fields","volume":"31","author":"Vanommeslaeghe","year":"2010","journal-title":"J. Comput. Chem."},{"key":"ref_59","doi-asserted-by":"crossref","first-page":"7830","DOI":"10.1021\/jp101759q","article-title":"Update of the CHARMM All-Atom Additive Force Field for Lipids: Validation on Six Lipid Types","volume":"114","author":"Klauda","year":"2010","journal-title":"J. Phys. Chem. B"},{"key":"ref_60","doi-asserted-by":"crossref","first-page":"1997","DOI":"10.1002\/jcc.23702","article-title":"CHARMM-GUI Membrane Builder toward Realistic Biological Membrane Simulations","volume":"35","author":"Wu","year":"2014","journal-title":"J. Comput. Chem."},{"key":"ref_61","doi-asserted-by":"crossref","first-page":"170","DOI":"10.1016\/S0006-3495(01)75689-5","article-title":"Effects of Phospholipid Unsaturation on the Membrane\/Water Interface: A Molecular Simulation Study","volume":"81","author":"Murzyn","year":"2001","journal-title":"Biophys. J."},{"key":"ref_62","doi-asserted-by":"crossref","first-page":"1309","DOI":"10.1021\/jp208731g","article-title":"Positioning of Antioxidant Quercetin and Its Metabolites in Lipid Bilayer Membranes: Implication for Their Lipid-Peroxidation Inhibition","volume":"116","author":"Berka","year":"2012","journal-title":"J. Phys. Chem. B"},{"key":"ref_63","doi-asserted-by":"crossref","first-page":"381","DOI":"10.1007\/s00232-016-9876-3","article-title":"The Location of the Protonated and Unprotonated Forms of Arbidol in the Membrane: A Molecular Dynamics Study","volume":"249","author":"Galiano","year":"2016","journal-title":"J. Membr. Biol."},{"key":"ref_64","doi-asserted-by":"crossref","first-page":"2849","DOI":"10.1016\/j.bbamem.2015.08.007","article-title":"Oleuropein Aglycone in Lipid Bilayer Membranes. A Molecular Dynamics Study","volume":"1848","author":"Galiano","year":"2015","journal-title":"Biochim. Biophys. Acta"},{"key":"ref_65","doi-asserted-by":"crossref","first-page":"112","DOI":"10.1038\/nrm2330","article-title":"Membrane Lipids: Where They Are and How They Behave","volume":"9","author":"Voelker","year":"2008","journal-title":"Nat. Rev. Mol. Cell Biol."},{"key":"ref_66","doi-asserted-by":"crossref","first-page":"1702","DOI":"10.1099\/vir.0.000113","article-title":"Physico-Chemical Requirements and Kinetics of Membrane Fusion of Flavivirus-like Particles","volume":"96","author":"Esposito","year":"2015","journal-title":"J. Gen. Virol."},{"key":"ref_67","doi-asserted-by":"crossref","first-page":"33","DOI":"10.1016\/0263-7855(96)00018-5","article-title":"VMD: Visual Molecular Dynamics","volume":"14","author":"Humphrey","year":"1996","journal-title":"J. Mol. Graph."},{"key":"ref_68","doi-asserted-by":"crossref","first-page":"1478","DOI":"10.1093\/bioinformatics\/btu037","article-title":"MEMBPLUGIN: Studying Membrane Complexity in VMD","volume":"30","author":"Giorgino","year":"2014","journal-title":"Bioinformatics"},{"key":"ref_69","doi-asserted-by":"crossref","unstructured":"Galiano, V., and Villalain, J. (2020). Aggregation of 25-Hydroxycholesterol in a Complex Biomembrane. Differences with Cholesterol. Biochim. Biophys. Acta Biomembr., 1862.","DOI":"10.1016\/j.bbamem.2020.183413"},{"key":"ref_70","doi-asserted-by":"crossref","unstructured":"Villalain, J. (2022). Envelope E Protein of Dengue Virus and Phospholipid Binding to the Late Endosomal Membrane. Biochim. Biophys. Acta Biomembr., 1864.","DOI":"10.1016\/j.bbamem.2022.183889"},{"key":"ref_71","doi-asserted-by":"crossref","first-page":"3122","DOI":"10.1080\/07391102.2018.1508372","article-title":"Epigallocatechin-3-Gallate Location and Interaction with Late Endosomal and Plasma Membrane Model Membranes by Molecular Dynamics","volume":"37","author":"Villalain","year":"2019","journal-title":"J. Biomol. Struct. Dyn."},{"key":"ref_72","doi-asserted-by":"crossref","first-page":"12026","DOI":"10.1080\/07391102.2022.2164521","article-title":"Bergamottin: Location, Aggregation and Interaction with the Plasma Membrane","volume":"41","author":"Villalain","year":"2023","journal-title":"J. Biomol. Struct. Dyn."},{"key":"ref_73","doi-asserted-by":"crossref","unstructured":"Villalain, J. (2022). Procyanidin C1 Location, Interaction, and Aggregation in Two Complex Biomembranes. Membranes, 12.","DOI":"10.3390\/membranes12070692"},{"key":"ref_74","doi-asserted-by":"crossref","first-page":"317","DOI":"10.1016\/j.cpc.2013.08.022","article-title":"Computing 1-D Atomic Densities in Macromolecular Simulations: The Density Profile Tool for VMD","volume":"185","author":"Giorgino","year":"2014","journal-title":"Comput. Phys. Commun."},{"key":"ref_75","doi-asserted-by":"crossref","first-page":"7882","DOI":"10.1021\/acs.jpcb.5b02135","article-title":"Capturing Spontaneous Membrane Insertion of the Influenza Virus Hemagglutinin Fusion Peptide","volume":"119","author":"Baylon","year":"2015","journal-title":"J. Phys. Chem. B"},{"key":"ref_76","doi-asserted-by":"crossref","unstructured":"Villalain, J. (2024). Localization, Aggregation, and Interaction of Glycyrrhizic Acid with the Plasma Membrane. J. Biomol. Struct. Dyn., 1\u201311.","DOI":"10.1080\/07391102.2024.2434037"},{"key":"ref_77","doi-asserted-by":"crossref","unstructured":"Villalain, J. (2024). Localization and Aggregation of Honokiol in the Lipid Membrane. Antioxidants, 13.","DOI":"10.3390\/antiox13081025"},{"key":"ref_78","doi-asserted-by":"crossref","first-page":"475","DOI":"10.1016\/j.ymeth.2006.08.006","article-title":"Setting Up and Running Molecular Dynamics Simulations of Membrane Proteins","volume":"41","author":"Kandt","year":"2007","journal-title":"Methods"},{"key":"ref_79","doi-asserted-by":"crossref","first-page":"9424","DOI":"10.1021\/jp0348981","article-title":"Methodological Issues in Lipid Bilayers Simulations","volume":"107","author":"Tieleman","year":"2003","journal-title":"J. Phys. Chem. B"},{"key":"ref_80","doi-asserted-by":"crossref","first-page":"5197","DOI":"10.1021\/acs.jpcb.7b00359","article-title":"Molecular Simulations of Mixed Lipid Bilayers with Sphingomyelin, Glycerophospholipids, and Cholesterol","volume":"121","author":"Bera","year":"2017","journal-title":"J. Phys. Chem. B"},{"key":"ref_81","doi-asserted-by":"crossref","first-page":"1601","DOI":"10.1016\/S0006-3495(04)74227-7","article-title":"Molecular Dynamics Simulation of a Palmitoyl-Oleoyl Phosphatidylserine Bilayer with Na+ Counterions and NaCl","volume":"86","author":"Mukhopadhyay","year":"2004","journal-title":"Biophys. J."}],"container-title":["Membranes"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/www.mdpi.com\/2077-0375\/15\/11\/328\/pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,10,30]],"date-time":"2025-10-30T01:07:06Z","timestamp":1761786426000},"score":1,"resource":{"primary":{"URL":"https:\/\/www.mdpi.com\/2077-0375\/15\/11\/328"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2025,10,29]]},"references-count":81,"journal-issue":{"issue":"11","published-online":{"date-parts":[[2025,11]]}},"alternative-id":["membranes15110328"],"URL":"https:\/\/doi.org\/10.3390\/membranes15110328","relation":{},"ISSN":["2077-0375"],"issn-type":[{"value":"2077-0375","type":"electronic"}],"subject":[],"published":{"date-parts":[[2025,10,29]]}}}