{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,4,9]],"date-time":"2025-04-09T04:26:41Z","timestamp":1744172801295,"version":"3.40.3"},"reference-count":56,"publisher":"Springer Science and Business Media LLC","issue":"4","license":[{"start":{"date-parts":[[2025,3,17]],"date-time":"2025-03-17T00:00:00Z","timestamp":1742169600000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.springernature.com\/gp\/researchers\/text-and-data-mining"},{"start":{"date-parts":[[2025,3,17]],"date-time":"2025-03-17T00:00:00Z","timestamp":1742169600000},"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":[[2025,4]]},"DOI":"10.1007\/s00894-025-06332-9","type":"journal-article","created":{"date-parts":[[2025,3,17]],"date-time":"2025-03-17T05:53:09Z","timestamp":1742190789000},"update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Investigating the mechanisms of ethanol-induced disruption of COVID-19 lipid bilayers through molecular dynamics simulations"],"prefix":"10.1007","volume":"31","author":[{"given":"Azadeh","family":"Kordzadeh","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Ahmad Ramazani","family":"SA","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"297","published-online":{"date-parts":[[2025,3,17]]},"reference":[{"key":"6332_CR1","doi-asserted-by":"publisher","unstructured":"Bogoch II, Watts A, Thomas-Bachli A, Huber C, Kraemer MU, Khan K (2020) Pneumonia of unknown aetiology in Wuhan, China potential for international spread via commercial air travel. Journal of travel medicine. 27(2):taaa008. https:\/\/doi.org\/10.1093\/jtm\/taaa008","DOI":"10.1093\/jtm\/taaa008"},{"issue":"4","key":"6332_CR2","doi-asserted-by":"publisher","first-page":"1225","DOI":"10.3390\/jcm9041225","volume":"9","author":"YA Helmy","year":"2020","unstructured":"Helmy YA, Fawzy M, Elaswad A, Sobieh A, Kenney SP, Shehata AA (2020) The COVID-19 pandemic: a comprehensive review of taxonomy, genetics, epidemiology, diagnosis, treatment, and control. J Clin Med 9(4):1225. https:\/\/doi.org\/10.3390\/jcm9041225","journal-title":"J Clin Med"},{"key":"6332_CR3","doi-asserted-by":"publisher","unstructured":"Larsen MD, de Graaf EL, Sonneveld ME, Plomp HR, Nouta J, Hoepel W, Chen HJ, Linty F, Visser R, Brinkhaus M, \u0160u\u0161ti\u0107 T (2021) Afucosylated IgG characterizes enveloped viral responses and correlates with COVID-19 Severity. 371(6532):eabc8378. https:\/\/doi.org\/10.1126\/science.abc8378","DOI":"10.1126\/science.abc8378"},{"issue":"4","key":"6332_CR4","doi-asserted-by":"publisher","first-page":"424","DOI":"10.1002\/jmv.25685","volume":"92","author":"G Li","year":"2020","unstructured":"Li G, Fan Y, Lai Y, Han T, Li Z, Zhou P, Pan P, Wang W, Hu D, Liu X, Zhang Q (2020) Coronavirus infections and immune responses. J Med Virol 92(4):424\u2013432. https:\/\/doi.org\/10.1002\/jmv.25685","journal-title":"J Med Virol"},{"issue":"3","key":"6332_CR5","doi-asserted-by":"publisher","first-page":"209","DOI":"10.1038\/nrmicro775","volume":"1","author":"K Stadler","year":"2003","unstructured":"Stadler K, Masignani V, Eickmann M, Becker S, Abrignani S, Klenk HD, Rappuoli R (2003) SARS\u2014beginning to understand a new virus. Nat Rev Microbiol 1(3):209\u2013218. https:\/\/doi.org\/10.1038\/nrmicro775","journal-title":"Nat Rev Microbiol"},{"issue":"5\u20136","key":"6332_CR6","doi-asserted-by":"publisher","first-page":"215","DOI":"10.1159\/000507423","volume":"64","author":"M Ciotti","year":"2020","unstructured":"Ciotti M, Angeletti S, Minieri M, Giovannetti M, Benvenuto D, Pascarella S, Sagnelli C, Bianchi M, Bernardini S, Ciccozzi M (2020) COVID-19 outbreak: an overview. Chemotherapy 64(5\u20136):215\u2013223. https:\/\/doi.org\/10.1159\/000507423","journal-title":"Chemotherapy"},{"issue":"5","key":"6332_CR7","doi-asserted-by":"publisher","first-page":"1585","DOI":"10.1007\/s11224-022-02045-4","volume":"33","author":"V Niranjan","year":"2022","unstructured":"Niranjan V, Setlur AS, Karunakaran C, Uttarkar A, Kumar KM, Skariyachan S (2022) Scope of repurposed drugs against the potential targets of the latest variants of SARS-CoV-2. Struct Chem 33(5):1585\u20131608. https:\/\/doi.org\/10.1007\/s11224-022-02045-4","journal-title":"Struct Chem"},{"issue":"5","key":"6332_CR8","doi-asserted-by":"publisher","first-page":"1529","DOI":"10.1007\/s11224-022-01921-3","volume":"33","author":"S Manandhar","year":"2022","unstructured":"Manandhar S, Pai KS, Krishnamurthy PT, Kiran AV, Kumari GK (2022) Identification of novel TMPRSS2 inhibitors against SARS-CoV-2 infection: a structure-based virtual screening and molecular dynamics study. Struct Chem 33(5):1529\u20131541. https:\/\/doi.org\/10.1007\/s11224-022-01921-3","journal-title":"Struct Chem"},{"issue":"5","key":"6332_CR9","doi-asserted-by":"publisher","first-page":"1553","DOI":"10.1007\/s11224-022-01999-9","volume":"33","author":"AO Mohammed","year":"2022","unstructured":"Mohammed AO, Abo-Idrees MI, Makki AA, Ibraheem W, Alzain AA (2022) Drug repurposing against main protease and RNA-dependent RNA polymerase of SARS-CoV-2 using molecular docking, MM-GBSA calculations and molecular dynamics. Struct Chem 33(5):1553\u20131567. https:\/\/doi.org\/10.1007\/s11224-022-01999-9","journal-title":"Struct Chem"},{"issue":"5","key":"6332_CR10","doi-asserted-by":"publisher","first-page":"1445","DOI":"10.1007\/s11224-022-01959-3","volume":"33","author":"AK Umar","year":"2022","unstructured":"Umar AK, Zothantluanga JH, Aswin K, Maulana S, Sulaiman Zubair M, Lalhlenmawia H, Rudrapal M, Chetia D (2022) Antiviral phytocompounds \u201cellagic acid\u201d and \u201c(+)-sesamin\u201d of Bridelia retusa identified as potential inhibitors of SARS-CoV-2 3CL pro using extensive molecular docking, molecular dynamics simulation studies, binding free energy calculations, and bioactivity prediction. Struct Chem 33(5):1445\u20131465. https:\/\/doi.org\/10.1007\/s11224-022-01959-3","journal-title":"Struct Chem"},{"issue":"5","key":"6332_CR11","doi-asserted-by":"publisher","first-page":"1843","DOI":"10.1007\/s11224-023-02125-z","volume":"34","author":"N Dhingra","year":"2023","unstructured":"Dhingra N, Bhardwaj R, Bhardwaj U, Kapoor K (2023) Design of hACE2-based small peptide inhibitors against spike protein of SARS-CoV-2: a computational approach. Struct Chem 34(5):1843\u20131856. https:\/\/doi.org\/10.1007\/s11224-023-02125-z","journal-title":"Struct Chem"},{"issue":"4","key":"6332_CR12","doi-asserted-by":"publisher","first-page":"1309","DOI":"10.1007\/s11224-022-02089-6","volume":"34","author":"M Parmar","year":"2023","unstructured":"Parmar M, Thumar R, Patel B, Athar M, Jha PC, Patel D (2023) Structural differences in 3C-like protease (Mpro) from SARS-CoV and SARS-CoV-2: molecular insights revealed by molecular dynamics simulations. Struct Chem 34(4):1309\u20131326. https:\/\/doi.org\/10.1007\/s11224-022-02089-6","journal-title":"Struct Chem"},{"issue":"7811","key":"6332_CR13","doi-asserted-by":"publisher","first-page":"289","DOI":"10.1038\/s41586-020-2223-y","volume":"582","author":"Z Jin","year":"2020","unstructured":"Jin Z, Du X, Xu Y, Deng Y, Liu M, Zhao Y, Zhang B, Li X, Zhang L, Peng C, Duan Y (2020) Structure of Mpro from SARS-CoV-2 and discovery of its inhibitors. Nature 582(7811):289\u2013293. https:\/\/doi.org\/10.1038\/s41586-020-2223-y","journal-title":"Nature"},{"key":"6332_CR14","doi-asserted-by":"publisher","unstructured":"Lan J, Ge J, Yu J, Shan S, Zhou H, Fan S, Zhang Q, Shi X, Wang Q, Zhang L, Wang X. (2020) Structure of the SARS-CoV-2 spike receptor-binding domain bound to the ACE2 receptor. Nature. 581(7807):215\u201320. https:\/\/doi.org\/10.1038\/s41586-020-2180-5","DOI":"10.1038\/s41586-020-2180-5"},{"key":"6332_CR15","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1080\/07391102.2020.1775703","volume":"1","author":"M Amin","year":"2020","unstructured":"Amin M, Abbas G (2020) Docking study of chloroquine and hydroxychloroquine interaction with SARS-CoV-2 spike glycoprotein\u2014an in silico insight into the comparative efficacy of repurposing antiviral drugs. J Biomol Struct Dyn 1:1\u20131. https:\/\/doi.org\/10.1080\/07391102.2020.1775703","journal-title":"J Biomol Struct Dyn"},{"issue":"4","key":"6332_CR16","doi-asserted-by":"publisher","first-page":"e13823","DOI":"10.5812\/archcid.13823","volume":"12","author":"MR Dayer","year":"2017","unstructured":"Dayer MR, Taleb-Gassabi S, Dayer MS (2017) Lopinavir a potent drug against coronavirus infection: insight from molecular docking study. Arch Clin Infect Dis 12(4):e13823. https:\/\/doi.org\/10.5812\/archcid.13823","journal-title":"Arch Clin Infect Dis"},{"key":"6332_CR17","doi-asserted-by":"publisher","first-page":"117592","DOI":"10.1016\/j.lfs.2020.117592","volume":"253","author":"AA Elfiky","year":"2020","unstructured":"Elfiky AA (2020) Ribavirin, remdesivir, sofosbuvir, galidesivir, and tenofovir against SARS-CoV-2 RNA dependent RNA polymerase (RdRp): a molecular docking study. Life Sci 253:117592. https:\/\/doi.org\/10.1016\/j.lfs.2020.117592","journal-title":"Life Sci"},{"issue":"12","key":"6332_CR18","doi-asserted-by":"publisher","first-page":"e05681","DOI":"10.1016\/j.heliyon.2020.e05681","volume":"6","author":"A Kordzadeh","year":"2020","unstructured":"Kordzadeh A, Saadatabadi AR, Hadi A (2020) Investigation on penetration of saffron components through lipid bilayer bound to spike protein of SARS-CoV-2 using steered molecular dynamics simulation. Heliyon 6(12):e05681. https:\/\/doi.org\/10.1016\/j.heliyon.2020.e05681","journal-title":"Heliyon"},{"issue":"50","key":"6332_CR19","doi-asserted-by":"publisher","first-page":"29873","DOI":"10.1039\/D0RA04795C","volume":"10","author":"A Sethi","year":"2020","unstructured":"Sethi A, Sanam S, Munagalasetty S, Jayanthi S, Alvala M (2020) Understanding the role of galectin inhibitors as potential candidates for SARS-CoV-2 spike protein: in silico studies. RSC Adv 10(50):29873\u201329884. https:\/\/doi.org\/10.1039\/D0RA04795C","journal-title":"RSC Adv"},{"issue":"3","key":"6332_CR20","doi-asserted-by":"publisher","first-page":"246","DOI":"10.1016\/j.jhin.2020.01.022","volume":"104","author":"G Kampf","year":"2020","unstructured":"Kampf G, Todt D, Pfaender S, Steinmann E (2020) Persistence of coronaviruses on inanimate surfaces and their inactivation with biocidal agents. J Hosp Infect 104(3):246\u2013251. https:\/\/doi.org\/10.1016\/j.jhin.2020.01.022","journal-title":"J Hosp Infect"},{"issue":"4","key":"6332_CR21","doi-asserted-by":"publisher","first-page":"331","DOI":"10.1016\/j.jhin.2017.08.025","volume":"98","author":"G Kampf","year":"2018","unstructured":"Kampf G (2018) Efficacy of ethanol against viruses in hand disinfection. J Hosp Infect 98(4):331\u2013338. https:\/\/doi.org\/10.1016\/j.jhin.2017.08.025","journal-title":"J Hosp Infect"},{"issue":"3","key":"6332_CR22","doi-asserted-by":"publisher","first-page":"105924","DOI":"10.1016\/j.ijantimicag.2020.105924","volume":"55","author":"CC Lai","year":"2020","unstructured":"Lai CC, Shih TP, Ko WC, Tang HJ, Hsueh PR (2020) Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) and coronavirus disease-2019 (COVID-19): the epidemic and the challenges. Int J Antimicrob Agents 55(3):105924. https:\/\/doi.org\/10.1016\/j.ijantimicag.2020.105924","journal-title":"Int J Antimicrob Agents"},{"issue":"2","key":"6332_CR23","doi-asserted-by":"publisher","first-page":"129","DOI":"10.1177\/095632020501600205","volume":"16","author":"JS Oxford","year":"2005","unstructured":"Oxford JS, Lambkin R, Gibb I, Balasingam S, Chan C, Catchpole A (2005) A throat lozenge containing amyl meta cresol and dichlorobenzyl alcohol has a direct virucidal effect on respiratory syncytial virus, influenza A and SARS-CoV. Antiviral Chem Chemother 16(2):129\u2013134. https:\/\/doi.org\/10.1177\/095632020501600205","journal-title":"Antiviral Chem Chemother"},{"key":"6332_CR24","unstructured":"World Health Organization. (2020) Recommendations to Member States to improve hand hygiene practices to help prevent the transmission of the COVID-19 virus: interim guidance, 1 April 2020. World Health Organization"},{"issue":"4","key":"6332_CR25","doi-asserted-by":"publisher","first-page":"235","DOI":"10.1089\/chi.2020.0121","volume":"16","author":"KD Ribeiro","year":"2020","unstructured":"Ribeiro KD, Garcia LR, Dametto JF, Assun\u00e7\u00e3o DG, Maciel BL (2020) COVID-19 and nutrition: the need for initiatives to promote healthy eating and prevent obesity in childhood. Child Obes 16(4):235\u2013237. https:\/\/doi.org\/10.1089\/chi.2020.0121","journal-title":"Child Obes"},{"issue":"7","key":"6332_CR26","doi-asserted-by":"publisher","first-page":"1983","DOI":"10.1021\/jp808041z","volume":"113","author":"AA Gurtovenko","year":"2009","unstructured":"Gurtovenko AA, Anwar J (2009) Interaction of ethanol with biological membranes: the formation of non-bilayer structures within the membrane interior and their significance. J Phys Chem B 113(7):1983\u20131992. https:\/\/doi.org\/10.1021\/jp808041z","journal-title":"J Phys Chem B"},{"issue":"4","key":"6332_CR27","doi-asserted-by":"publisher","first-page":"1121","DOI":"10.1529\/biophysj.105.062364","volume":"90","author":"M Patra","year":"2006","unstructured":"Patra M, Salonen E, Terama E, Vattulainen I, Faller R, Lee BW, Holopainen J, Karttunen M (2006) Under the influence of alcohol: the effect of ethanol and methanol on lipid bilayers. Biophys J 90(4):1121\u20131135. https:\/\/doi.org\/10.1529\/biophysj.105.062364","journal-title":"Biophys J"},{"key":"6332_CR28","doi-asserted-by":"publisher","unstructured":"Ghorbani M, Wang E, Kr\u00e4mer A, Klauda JB. (2020) Molecular dynamics simulations of ethanol permeation through single and double-lipid bilayers. J Chem Phys. 153(12)5101. https:\/\/doi.org\/10.1063\/5.0013430","DOI":"10.1063\/5.0013430"},{"issue":"D1","key":"6332_CR29","doi-asserted-by":"publisher","first-page":"D464","DOI":"10.1093\/nar\/gky1004","volume":"47","author":"SK Burley","year":"2019","unstructured":"Burley SK, Berman HM, Bhikadiya C, Bi C, Chen L, Di Costanzo L, Christie C, Dalenberg K, Duarte JM, Dutta S, Feng Z (2019) RCSB Protein Data Bank: biological macromolecular structures enabling research and education in fundamental biology, biomedicine, biotechnology and energy. Nucleic Acids Res 47(D1):D464\u2013D474. https:\/\/doi.org\/10.1093\/nar\/gky1004","journal-title":"Nucleic Acids Res"},{"issue":"16","key":"6332_CR30","doi-asserted-by":"publisher","first-page":"1701","DOI":"10.1002\/jcc.20291","volume":"26","author":"D Van Der Spoel","year":"2005","unstructured":"Van Der Spoel D, Lindahl E, Hess B, Groenhof G, Mark AE, Berendsen HJ (2005) GROMACS: fast, flexible, and free. J Comput Chem 26(16):1701\u20131718. https:\/\/doi.org\/10.1002\/jcc.20291","journal-title":"J Comput Chem"},{"key":"6332_CR31","doi-asserted-by":"publisher","first-page":"843","DOI":"10.1007\/s00249-011-0700-9","volume":"40","author":"N Schmid","year":"2011","unstructured":"Schmid N, Eichenberger AP, Choutko A, Riniker S, Winger M, Mark AE, Van Gunsteren WF (2011) (2011) Definition and testing of the GROMOS force-field versions 54A7 and 54B7. Eur Biophys J 40:843\u2013856. https:\/\/doi.org\/10.1007\/s00249-011-0700-9","journal-title":"Eur Biophys J"},{"issue":"12","key":"6332_CR32","doi-asserted-by":"publisher","first-page":"1463","DOI":"10.1002\/(SICI)1096-987X(199709)18:12<1463::AID-JCC4>3.0.CO;2-H","volume":"18","author":"B Hess","year":"1997","unstructured":"Hess B, Bekker H, Berendsen HJ, Fraaije JG (1997) LINCS: a linear constraint solver for molecular simulations. J Comput Chem 18(12):1463\u20131472. https:\/\/doi.org\/10.1002\/(SICI)1096-987X(199709)18:12%3c1463::AID-JCC4%3e3.0.CO;2-H","journal-title":"J Comput Chem"},{"key":"6332_CR33","doi-asserted-by":"publisher","first-page":"335","DOI":"10.1007\/s00214-009-0590-4","volume":"125","author":"M Fuhrmans","year":"2009","unstructured":"Fuhrmans M, Sanders BP, Marrink SJ, de Vries AH (2009) Effects of bundling on the properties of the SPC water model. Theor Chem Acc 125:335. https:\/\/doi.org\/10.1007\/s00214-009-0590-4","journal-title":"Theor Chem Acc"},{"key":"6332_CR34","doi-asserted-by":"publisher","unstructured":"Berger O, Edholm O, J\u00e4hnig F. (1997) Molecular dynamics simulations of a fluid bilayer of dipalmitoylphosphatidylcholine at full hydration, constant pressure, and constant temperature. Biophys J.72(5):2002\u201313. https:\/\/doi.org\/10.1016\/S0006-3495(97)78845-3","DOI":"10.1016\/S0006-3495(97)78845-3"},{"issue":"8","key":"6332_CR35","doi-asserted-by":"publisher","first-page":"4069","DOI":"10.1063\/1.449071","volume":"83","author":"DJ Evans","year":"1985","unstructured":"Evans DJ, Holian BL (1985) The nose\u2013hoover thermostat. J Chem Phys 83(8):4069\u20134074. https:\/\/doi.org\/10.1063\/1.449071","journal-title":"J Chem Phys"},{"key":"6332_CR36","doi-asserted-by":"publisher","unstructured":"Lin Y, Pan D, Li J, Zhang L, Shao X. (2017) Application of Berendsen barostat in dissipative particle dynamics for nonequilibrium dynamic simulation. J Chem Physics. 146(12). https:\/\/doi.org\/10.1063\/1.4978807","DOI":"10.1063\/1.4978807"},{"issue":"3","key":"6332_CR37","doi-asserted-by":"publisher","first-page":"173","DOI":"10.1080\/08927028808080941","volume":"1","author":"WF Van Gunsteren","year":"1988","unstructured":"Van Gunsteren WF, Berendsen HJ (1988) A leap-frog algorithm for stochastic dynamics. Mol Simul 1(3):173\u2013185. https:\/\/doi.org\/10.1080\/08927028808080941","journal-title":"Mol Simul"},{"issue":"19","key":"6332_CR38","doi-asserted-by":"publisher","first-page":"8577","DOI":"10.1063\/1.470117","volume":"103","author":"U Essmann","year":"1995","unstructured":"Essmann U, Perera L, Berkowitz ML, Darden T, Lee H, Pedersen LG (1995) A smooth particle mesh Ewald method. J Chem Phys 103(19):8577\u20138593. https:\/\/doi.org\/10.1063\/1.470117","journal-title":"J Chem Phys"},{"issue":"3","key":"6332_CR39","doi-asserted-by":"publisher","DOI":"10.22114\/ajem.v0i0.153","volume":"3","author":"N Gallagher","year":"2019","unstructured":"Gallagher N, Edwards FJ (2019) The diagnosis and management of toxic alcohol poisoning in the emergency department: a review article. Adv J Emerg Med 3(3):e28. https:\/\/doi.org\/10.22114\/ajem.v0i0.153","journal-title":"Adv J Emerg Med"},{"key":"6332_CR40","doi-asserted-by":"publisher","unstructured":"Khajeh A, Modarress H. (2014) Effect of cholesterol on behavior of 5-fluorouracil (5-FU) in a DMPC lipid bilayer, a molecular dynamics study. Biophys Chem.187:43\u201350. https:\/\/doi.org\/10.1016\/j.bpc.2014.01.004","DOI":"10.1016\/j.bpc.2014.01.004"},{"key":"6332_CR41","doi-asserted-by":"publisher","unstructured":"Khajeh A, Modarress H. (2014) The influence of cholesterol on interactions and dynamics of ibuprofen in a lipid bilayer. Biochim et Biophys Acta (BBA)-Biomembr. 1838(10):2431\u20138. https:\/\/doi.org\/10.1016\/j.bbamem.2014.05.029","DOI":"10.1016\/j.bbamem.2014.05.029"},{"key":"6332_CR42","doi-asserted-by":"publisher","unstructured":"Nademi Y, Amjad Iranagh Se, Yousefpour A, Mousavi SZ, Modarress H. (2014) Molecular dynamics simulations and free energy profile of Paracetamol in DPPC and DMPC lipid bilayers. J Chem Sci.126:637-47. https:\/\/doi.org\/10.1007\/s12039-013-0556-x","DOI":"10.1007\/s12039-013-0556-x"},{"issue":"15","key":"6332_CR43","doi-asserted-by":"publisher","first-page":"1919","DOI":"10.1002\/qua.24415","volume":"113","author":"A Yousefpour","year":"2013","unstructured":"Yousefpour A, Amjad Iranagh S, Nademi Y, Modarress H (2013) Molecular dynamics simulation of nonsteroidal antiinflammatory drugs, naproxen and relafen, in a lipid bilayer membrane. Int J Quantum Chem 113(15):1919\u20131930. https:\/\/doi.org\/10.1002\/qua.24415","journal-title":"Int J Quantum Chem"},{"key":"6332_CR44","doi-asserted-by":"publisher","first-page":"939","DOI":"10.1007\/s00249-018-1317-z","volume":"47","author":"A Yousefpour","year":"2018","unstructured":"Yousefpour A, Amjad-Iranagh S, Goharpey F, Modarress H (2018) Effect of drug amlodipine on the charged lipid bilayer cell membranes DMPS and DMPS+ DMPC: a molecular dynamics simulation study. Eur Biophys J 47:939\u2013950. https:\/\/doi.org\/10.1007\/s00249-018-1317-z","journal-title":"Eur Biophys J"},{"issue":"1","key":"6332_CR45","doi-asserted-by":"publisher","first-page":"33","DOI":"10.1016\/0263-7855(96)00018-5","volume":"14","author":"W Humphrey","year":"1996","unstructured":"Humphrey W, Dalke A, Schulten K (1996) VMD: visual molecular dynamics. J Mol Graph 14(1):33\u201338. https:\/\/doi.org\/10.1016\/0263-7855(96)00018-5","journal-title":"J Mol Graph"},{"issue":"2","key":"6332_CR46","doi-asserted-by":"publisher","first-page":"224","DOI":"10.1016\/S0959-440X(00)00194-9","volume":"11","author":"B Isralewitz","year":"2001","unstructured":"Isralewitz B, Gao M, Schulten K (2001) Steered molecular dynamics and mechanical functions of proteins. Curr Opin Struct Biol 11(2):224\u2013230. https:\/\/doi.org\/10.1016\/S0959-440X(00)00194-9","journal-title":"Curr Opin Struct Biol"},{"key":"6332_CR47","doi-asserted-by":"publisher","unstructured":"Allen WJ, Lemkul JA, Bevan DR. (2009) GridMAT\u2010MD: a grid\u2010based membrane analysis tool for use with molecular dynamics. J Comput Chem.30(12):1952\u20138. https:\/\/doi.org\/10.1002\/jcc.21172","DOI":"10.1002\/jcc.21172"},{"issue":"46","key":"6332_CR48","doi-asserted-by":"publisher","first-page":"10374","DOI":"10.1021\/acs.jpcb.0c08296","volume":"124","author":"H Eslami","year":"2020","unstructured":"Eslami H, Das S, Zhou T, M\u00fcller-Plathe F (2020) How alcoholic disinfectants affect coronavirus model membranes: membrane fluidity, permeability, and disintegration. J Phys Chem B 124(46):10374\u201310385. https:\/\/doi.org\/10.1021\/acs.jpcb.0c08296","journal-title":"J Phys Chem B"},{"issue":"08","key":"6332_CR49","doi-asserted-by":"publisher","first-page":"1","DOI":"10.36648\/2386-5180.22.10.428","volume":"10","author":"T Arjmand","year":"2022","unstructured":"Arjmand T (2022) Amelioration of COVID-19 Course using inhalation of dimethylsulfoxide (DMSO) and ethanol solution. Ann Clin Lab Res 10(08):1\u20134. https:\/\/doi.org\/10.36648\/2386-5180.22.10.428","journal-title":"Ann Clin Lab Res"},{"issue":"4","key":"6332_CR50","doi-asserted-by":"publisher","first-page":"2597","DOI":"10.1021\/acs.jctc.1c01120","volume":"18","author":"T Zhou","year":"2022","unstructured":"Zhou T, Wu Z, Das S, Eslami H, M\u00fcller-Plathe F (2022) How ethanolic disinfectants disintegrate coronavirus model membranes: a dissipative particle dynamics simulation study. J Chem Theory Comput 18(4):2597\u20132615. https:\/\/doi.org\/10.1021\/acs.jctc.1c01120","journal-title":"J Chem Theory Comput"},{"issue":"24","key":"6332_CR51","doi-asserted-by":"publisher","first-page":"245101","DOI":"10.1063\/5.0055331","volume":"154","author":"S Das","year":"2021","unstructured":"Das S, Meinel MK, Wu Z, M\u00fcller-Plathe F (2021) The role of the envelope protein in the stability of a coronavirus model membrane against an ethanolic disinfectant. J Chem Phys 154(24):245101. https:\/\/doi.org\/10.1063\/5.0055331","journal-title":"J Chem Phys"},{"issue":"72","key":"6332_CR52","doi-asserted-by":"publisher","first-page":"44079","DOI":"10.1039\/D0RA09083B","volume":"10","author":"U Celik","year":"2020","unstructured":"Celik U, Celik K, Celik S, Abayli H, Sahna KC, Tonbak \u015e, Toraman ZA, Oral A (2020) Interpretation of SARS-CoV-2 behaviour on different substrates and denaturation of virions using ethanol: an atomic force microscopy study. RSC Adv 10(72):44079\u201344086. https:\/\/doi.org\/10.1039\/D0RA09083B","journal-title":"RSC Adv"},{"key":"6332_CR53","doi-asserted-by":"publisher","first-page":"830436","DOI":"10.1155\/2011\/830436","volume":"1","author":"VK Gangupomu","year":"2011","unstructured":"Gangupomu VK, Capaldi FM (2011) (2011) Interactions of carbon nanotube with lipid bilayer membranes. J Nanomater 1:830436. https:\/\/doi.org\/10.1155\/2011\/830436","journal-title":"J Nanomater"},{"issue":"8","key":"6332_CR54","doi-asserted-by":"publisher","first-page":"2815","DOI":"10.1529\/biophysj.106.085324","volume":"91","author":"S Vemparala","year":"2006","unstructured":"Vemparala S, Saiz L, Eckenhoff RG, Klein ML (2006) Partitioning of anesthetics into a lipid bilayer and their interaction with membrane-bound peptide bundles. Biophys J 91(8):2815\u20132825. https:\/\/doi.org\/10.1529\/biophysj.106.085324","journal-title":"Biophys J"},{"issue":"9","key":"6332_CR55","doi-asserted-by":"publisher","first-page":"2751","DOI":"10.1021\/nl801217f","volume":"8","author":"EJ Wallace","year":"2008","unstructured":"Wallace EJ, Sansom MS (2008) Blocking of carbon nanotube based nanoinjectors by lipids: a simulation study. Nano Lett 8(9):2751\u20132756. https:\/\/doi.org\/10.1021\/nl801217f","journal-title":"Nano Lett"},{"key":"6332_CR56","doi-asserted-by":"publisher","unstructured":"Suan Li M, Khanh Mai B. Steered molecular dynamics-a promising tool for drug design. Curr Bioinform. 7(4):342\u201351. https:\/\/doi.org\/10.2174\/157489312803901009","DOI":"10.2174\/157489312803901009"}],"container-title":["Journal of Molecular Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1007\/s00894-025-06332-9.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/article\/10.1007\/s00894-025-06332-9\/fulltext.html","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1007\/s00894-025-06332-9.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,4,8]],"date-time":"2025-04-08T20:39:31Z","timestamp":1744144771000},"score":1,"resource":{"primary":{"URL":"https:\/\/link.springer.com\/10.1007\/s00894-025-06332-9"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2025,3,17]]},"references-count":56,"journal-issue":{"issue":"4","published-print":{"date-parts":[[2025,4]]}},"alternative-id":["6332"],"URL":"https:\/\/doi.org\/10.1007\/s00894-025-06332-9","relation":{},"ISSN":["1610-2940","0948-5023"],"issn-type":[{"type":"print","value":"1610-2940"},{"type":"electronic","value":"0948-5023"}],"subject":[],"published":{"date-parts":[[2025,3,17]]},"assertion":[{"value":"22 November 2024","order":1,"name":"received","label":"Received","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"21 February 2025","order":2,"name":"accepted","label":"Accepted","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"17 March 2025","order":3,"name":"first_online","label":"First Online","group":{"name":"ArticleHistory","label":"Article History"}},{"order":1,"name":"Ethics","group":{"name":"EthicsHeading","label":"Declarations"}},{"value":"The authors declare no competing interests.","order":2,"name":"Ethics","group":{"name":"EthicsHeading","label":"Conflict of interest"}}],"article-number":"117"}}