{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,17]],"date-time":"2026-10-17T20:44:05Z","timestamp":1792269845734,"version":"4.4.0"},"reference-count":55,"publisher":"Springer Science and Business Media LLC","issue":"11","license":[{"start":{"date-parts":[[2026,10,17]],"date-time":"2026-10-17T00:00:00Z","timestamp":1792195200000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.springernature.com\/gp\/researchers\/text-and-data-mining"},{"start":{"date-parts":[[2026,10,17]],"date-time":"2026-10-17T00:00:00Z","timestamp":1792195200000},"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":[[2026,11]]},"DOI":"10.1007\/s00894-026-07015-9","type":"journal-article","created":{"date-parts":[[2026,10,17]],"date-time":"2026-10-17T10:11:19Z","timestamp":1792231879000},"update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Interaction mechanisms of MXene with bacterial division proteins: towards efficient antibacterial materials"],"prefix":"10.1007","volume":"32","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-3061-8755","authenticated-orcid":false,"given":"Tahereh","family":"Ghaed-Sharaf","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4691-4564","authenticated-orcid":false,"given":"Akbar","family":"Omidvar","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"297","published-online":{"date-parts":[[2026,10,17]]},"reference":[{"issue":"4","key":"7015_CR1","doi-asserted-by":"publisher","first-page":"FSO290","DOI":"10.4155\/fsoa-2017-0109","volume":"4","author":"J Ali","year":"2018","unstructured":"Ali J, Rafiq QA, Ratcliffe E (2018) Antimicrobial resistance mechanisms and potential synthetic treatments. Future Sci OA 4(4):FSO290. https:\/\/doi.org\/10.4155\/fsoa-2017-0109","journal-title":"Future Sci OA"},{"key":"7015_CR2","doi-asserted-by":"publisher","first-page":"541","DOI":"10.1038\/nchembio.2007.24","volume":"3","author":"AE Clatworthy","year":"2007","unstructured":"Clatworthy AE, Pierson E, Hung DT (2007) Targeting virulence: a new paradigm for antimicrobial therapy. Nat Chem Biol 3:541\u2013548. https:\/\/doi.org\/10.1038\/nchembio.2007.24","journal-title":"Nat Chem Biol"},{"key":"7015_CR3","doi-asserted-by":"publisher","first-page":"132","DOI":"10.1016\/S1473-3099(15)00463-6","volume":"16","author":"DL Paterson","year":"2016","unstructured":"Paterson DL, Harris PN (2016) Colistin resistance: a major breach in our last line of defence. Lancet Infect Dis 16:132\u2013133. https:\/\/doi.org\/10.1016\/S1473-3099(15)00463-6","journal-title":"Lancet Infect Dis"},{"key":"7015_CR4","doi-asserted-by":"publisher","unstructured":"Willyard C (2017) The drug-resistant bacteria that pose the greatest health threats. Nature Publishing Group UK London. https:\/\/doi.org\/10.1038\/nature.2017.21550","DOI":"10.1038\/nature.2017.21550"},{"key":"7015_CR5","doi-asserted-by":"publisher","first-page":"359","DOI":"10.1016\/j.jmii.2017.08.015","volume":"51","author":"L-H Tsao","year":"2018","unstructured":"Tsao L-H, Hsin C-Y, Liu H-Y, Chuang H-C, Chen L-Y, Lee Y-J (2018) Risk factors for healthcare-associated infection caused by carbapenem-resistant Pseudomonas aeruginosa. J Microbiol Immunol Infect 51:359\u2013366. https:\/\/doi.org\/10.1016\/j.jmii.2017.08.015","journal-title":"J Microbiol Immunol Infect"},{"key":"7015_CR6","doi-asserted-by":"publisher","first-page":"763","DOI":"10.1016\/j.jmii.2017.03.007","volume":"51","author":"B Ismail","year":"2018","unstructured":"Ismail B, Shafei MN, Harun A, Ali S, Omar M, Deris ZZ (2018) Predictors of polymyxin B treatment failure in Gram-negative healthcare-associated infections among critically ill patients. J Microbiol Immunol Infect 51:763\u2013769. https:\/\/doi.org\/10.1016\/j.jmii.2017.03.007","journal-title":"J Microbiol Immunol Infect"},{"key":"7015_CR7","doi-asserted-by":"publisher","first-page":"621","DOI":"10.1016\/j.jmii.2016.08.022","volume":"51","author":"S-W Ting","year":"2018","unstructured":"Ting S-W, Lee C-H, Liu J-W (2018) Risk factors and outcomes for the acquisition of carbapenem-resistant Gram-negative bacillus bacteremia: a retrospective propensity-matched case control study. J Microbiol Immunol Infect 51:621\u2013628. https:\/\/doi.org\/10.1016\/j.jmii.2016.08.022","journal-title":"J Microbiol Immunol Infect"},{"key":"7015_CR8","doi-asserted-by":"publisher","first-page":"1608","DOI":"10.1039\/d2np00084a","volume":"40","author":"G Kumar","year":"2023","unstructured":"Kumar G, Engle K (2023) Natural products acting against S. aureus through membrane and cell wall disruption. Nat Prod Rep 40:1608\u20131646. https:\/\/doi.org\/10.1039\/d2np00084a","journal-title":"Nat Prod Rep"},{"issue":"44","key":"7015_CR9","doi-asserted-by":"publisher","first-page":"e2106022118","DOI":"10.1073\/pnas.2106022118","volume":"118","author":"B Salamaga","year":"2021","unstructured":"Salamaga B, Kong L, Pasquina-Lemonche L, Lafage L, von und zurMuhlen M, Gibson JF et al (2021) Demonstration of the role of cell wall homeostasis in Staphylococcus aureus growth and the action of bactericidal antibiotics. Proc Natl Acad Sci 118(44):e2106022118. https:\/\/doi.org\/10.1073\/pnas.2106022118","journal-title":"Proc Natl Acad Sci"},{"issue":"5","key":"7015_CR10","doi-asserted-by":"publisher","first-page":"1125","DOI":"10.1016\/j.cell.2017.10.004","volume":"171","author":"F Dotiwala","year":"2017","unstructured":"Dotiwala F, Santara SS, Binker-Cosen AA, Li B, Chandrasekaran S, Lieberman J (2017) Granzyme B disrupts central metabolism and protein synthesis in bacteria to promote an immune cell death program. Cell 171(5):1125-1137.e1111. https:\/\/doi.org\/10.1016\/j.cell.2017.10.004","journal-title":"Cell"},{"key":"7015_CR11","doi-asserted-by":"publisher","first-page":"198909","DOI":"10.1016\/j.virusres.2022.198909","volume":"321","author":"M Vashisth","year":"2022","unstructured":"Vashisth M, Yashveer S, Anand T, Virmani N, Bera BC, Vaid RK (2022) Antibiotics targeting bacterial protein synthesis reduce the lytic activity of bacteriophages. Virus Res 321:198909. https:\/\/doi.org\/10.1016\/j.virusres.2022.198909","journal-title":"Virus Res"},{"key":"7015_CR12","doi-asserted-by":"publisher","first-page":"5511","DOI":"10.1021\/acs.est.7b00782","volume":"51","author":"A Zirehpour","year":"2017","unstructured":"Zirehpour A, Rahimpour A, Arabi Shamsabadi A, Sharifian Gh M, Soroush M (2017) Mitigation of thin-film composite membrane biofouling via immobilizing nano-sized biocidal reservoirs in the membrane active layer. Environ Sci Technol 51:5511\u20135522. https:\/\/doi.org\/10.1021\/acs.est.7b00782","journal-title":"Environ Sci Technol"},{"key":"7015_CR13","doi-asserted-by":"publisher","first-page":"4651","DOI":"10.1021\/acsnano.7b00343","volume":"11","author":"F Cao","year":"2017","unstructured":"Cao F, Ju E, Zhang Y, Wang Z, Liu C, Li W et al (2017) An efficient and benign antimicrobial depot based on silver-infused MoS2. ACS Nano 11:4651\u20134659. https:\/\/doi.org\/10.1021\/acsnano.7b00343","journal-title":"ACS Nano"},{"issue":"14","key":"7015_CR14","doi-asserted-by":"publisher","first-page":"2105223","DOI":"10.1002\/advs.202105223","volume":"9","author":"X He","year":"2022","unstructured":"He X, Dai L, Ye L, Sun X, Enoch O, Hu R et al (2022) A vehicle\u2010free antimicrobial polymer hybrid gold nanoparticle as synergistically therapeutic platforms for Staphylococcus aureus infected wound healing. Adv Sci 9(14):2105223. https:\/\/doi.org\/10.1002\/advs.202105223","journal-title":"Adv Sci"},{"key":"7015_CR15","doi-asserted-by":"publisher","first-page":"9153","DOI":"10.1021\/acssuschemeng.8b01482","volume":"6","author":"L Ge","year":"2018","unstructured":"Ge L, Xu Y, Li X, Yuan L, Tan H, Li D et al (2018) Fabrication of antibacterial collagen-based composite wound dressing. ACS Sustain Chem Eng 6:9153\u20139166. https:\/\/doi.org\/10.1021\/acssuschemeng.8b01482","journal-title":"ACS Sustain Chem Eng"},{"key":"7015_CR16","doi-asserted-by":"publisher","first-page":"11000","DOI":"10.1021\/acsnano.6b05810","volume":"10","author":"W Yin","year":"2016","unstructured":"Yin W, Yu J, Lv F, Yan L, Zheng LR, Gu Z et al (2016) Functionalized nano-MoS2 with peroxidase catalytic and near-infrared photothermal activities for safe and synergetic wound antibacterial applications. ACS Nano 10:11000\u201311011. https:\/\/doi.org\/10.1021\/acsnano.6b05810","journal-title":"ACS Nano"},{"key":"7015_CR17","doi-asserted-by":"publisher","first-page":"64","DOI":"10.1016\/j.jconrel.2018.07.034","volume":"286","author":"J Liu","year":"2018","unstructured":"Liu J, Dong J, Zhang T, Peng Q (2018) Graphene-based nanomaterials and their potentials in advanced drug delivery and cancer therapy. J Control Release 286:64\u201373. https:\/\/doi.org\/10.1016\/j.jconrel.2018.07.034","journal-title":"J Control Release"},{"key":"7015_CR18","doi-asserted-by":"publisher","first-page":"16","DOI":"10.1016\/j.jconrel.2018.07.034","volume":"307","author":"M-Y Xia","year":"2019","unstructured":"Xia M-Y, Xie Y, Yu C-H, Chen G-Y, Li Y-H, Zhang T et al (2019) Graphene-based nanomaterials: the promising active agents for antibiotics-independent antibacterial applications. J Control Release 307:16\u201331. https:\/\/doi.org\/10.1016\/j.jconrel.2018.07.034","journal-title":"J Control Release"},{"key":"7015_CR19","doi-asserted-by":"publisher","first-page":"1701392","DOI":"10.1002\/adhm.201701392","volume":"7","author":"P Yuan","year":"2018","unstructured":"Yuan P, Ding X, Yang YY, Xu QH (2018) Metal nanoparticles for diagnosis and therapy of bacterial infection. Adv Healthcare Mater 7:1701392. https:\/\/doi.org\/10.1002\/adhm.201701392","journal-title":"Adv Healthcare Mater"},{"key":"7015_CR20","doi-asserted-by":"publisher","first-page":"1093","DOI":"10.2217\/nnm-2017-0391","volume":"13","author":"G-Y Zhu","year":"2018","unstructured":"Zhu G-Y, Lu B-Y, Zhang T-X, Zhang T, Zhang C-L, Li Y et al (2018) Antibiofilm effect of drug-free and cationic poly (D, L-lactide-co-glycolide) nanoparticles via nano\u2013bacteria interactions. Nanomedicine 13:1093\u20131106. https:\/\/doi.org\/10.2217\/nnm-2017-0391","journal-title":"Nanomedicine"},{"key":"7015_CR21","doi-asserted-by":"publisher","first-page":"113056","DOI":"10.1016\/j.ejmech.2020.113056","volume":"213","author":"Y Gao","year":"2021","unstructured":"Gao Y, Chen Y, Cao Y, Mo A, Peng Q (2021) Potentials of nanotechnology in treatment of methicillin-resistant Staphylococcus aureus. Eur J Med Chem 213:113056. https:\/\/doi.org\/10.1016\/j.ejmech.2020.113056","journal-title":"Eur J Med Chem"},{"key":"7015_CR22","doi-asserted-by":"publisher","first-page":"2206716","DOI":"10.1002\/smll.202206716","volume":"19","author":"F Seidi","year":"2023","unstructured":"Seidi F, ArabiShamsabadi A, DadashiFirouzjaei M, Elliott M, Saeb MR, Huang Y et al (2023) MXenes antibacterial properties and applications: a review and perspective. Small 19:2206716. https:\/\/doi.org\/10.1002\/smll.202206716","journal-title":"Small"},{"key":"7015_CR23","doi-asserted-by":"publisher","first-page":"2203527","DOI":"10.1002\/advs.202203527","volume":"9","author":"A Khosla","year":"2022","unstructured":"Khosla A, Sonu, Awan HTA, Singh K, Gaurav, Walvekar R et al (2022) Emergence of MXene and MXene\u2013polymer hybrid membranes as future-environmental remediation strategies. Adv Sci 9:2203527. https:\/\/doi.org\/10.1002\/advs.202203527","journal-title":"Adv Sci"},{"key":"7015_CR24","doi-asserted-by":"publisher","first-page":"5457","DOI":"10.1039\/d3mh01362f","volume":"10","author":"L Li","year":"2023","unstructured":"Li L, Shen G (2023) MXene based flexible photodetectors: progress, challenges, and opportunities. Mater Horiz 10:5457\u20135473. https:\/\/doi.org\/10.1039\/d3mh01362f","journal-title":"Mater Horiz"},{"key":"7015_CR25","doi-asserted-by":"publisher","first-page":"1250","DOI":"10.1021\/acsaem.3c02894","volume":"7","author":"S Hao","year":"2024","unstructured":"Hao S, Chen X, Zhao T, Jiang Y, Wang W, Pan B et al (2024) Fabrication of chitosan-based hydrogel embedded with antibacterial AgMXene nanocomposites as photothermal centers for solar steam generation and purification. ACS Appl Energy Mater 7:1250\u20131260. https:\/\/doi.org\/10.1021\/acsaem.3c02894","journal-title":"ACS Appl Energy Mater"},{"key":"7015_CR26","doi-asserted-by":"publisher","first-page":"73","DOI":"10.1186\/s12951-023-01809-2","volume":"21","author":"H Li","year":"2023","unstructured":"Li H, Fan R, Zou B, Yan J, Shi Q, Guo G (2023) Roles of MXenes in biomedical applications: recent developments and prospects. J Nanobiotechnol 21:73. https:\/\/doi.org\/10.1186\/s12951-023-01809-2","journal-title":"J Nanobiotechnol"},{"key":"7015_CR27","doi-asserted-by":"publisher","DOI":"10.1016\/j.apsusc.2026.166087","author":"T Ghaed-Sharaf","year":"2026","unstructured":"Ghaed-Sharaf T, Omidvar A (2026) Antibacterial Ti3C2Tx MXenes for delivering antibiotics against skin and soft tissue infections: insights from molecular dynamics simulations. Appl Surf Sci. https:\/\/doi.org\/10.1016\/j.apsusc.2026.166087","journal-title":"Appl Surf Sci"},{"key":"7015_CR28","doi-asserted-by":"publisher","first-page":"13988","DOI":"10.1039\/d2cp01155g","volume":"24","author":"T Ghaed-Sharaf","year":"2022","unstructured":"Ghaed-Sharaf T, Omidvar A (2022) Evaluating the behaviour of deep eutectic solvent electrolytes on 2D Ca2C MXene anode for the Li-ion batteries. Phys Chem Chem Phys 24:13988. https:\/\/doi.org\/10.1039\/d2cp01155g","journal-title":"Phys Chem Chem Phys"},{"key":"7015_CR29","doi-asserted-by":"publisher","first-page":"16586","DOI":"10.1021\/acssuschemeng.8b03823","volume":"6","author":"A ArabishamSabadi","year":"2018","unstructured":"ArabishamSabadi A, SharifianGh M, Anasori B, Soroush M (2018) Antimicrobial mode-of-action of colloidal Ti3C2T x MXene nanosheets. ACS Sustain Chem Eng 6:16586\u201396. https:\/\/doi.org\/10.1021\/acssuschemeng.8b03823","journal-title":"ACS Sustain Chem Eng"},{"key":"7015_CR30","doi-asserted-by":"publisher","first-page":"5634","DOI":"10.1039\/d3bm00841j","volume":"11","author":"H Wei","year":"2023","unstructured":"Wei H, Yang L, Pang C, Lian L, Hong L (2023) Bacteria-targeted photothermal therapy for combating drug-resistant bacterial infections. Biomater Sci 11:5634\u20135640. https:\/\/doi.org\/10.1039\/d3bm00841j","journal-title":"Biomater Sci"},{"key":"7015_CR31","doi-asserted-by":"publisher","first-page":"100117","DOI":"10.1016\/j.giant.2022.100117","volume":"12","author":"L Li","year":"2022","unstructured":"Li L, Cheng Q (2022) Bioinspired nanocomposite films with graphene and MXene. Giant 12:100117. https:\/\/doi.org\/10.1016\/j.giant.2022.100117","journal-title":"Giant"},{"key":"7015_CR32","doi-asserted-by":"publisher","first-page":"67","DOI":"10.1080\/21663831.2023.2294882","volume":"12","author":"H Li","year":"2024","unstructured":"Li H, Mu M, Chen B, Zhou L, Han B, Guo G (2024) MXene-based nanomaterials for antibacterial and wound healing. Mater Res Lett 12:67\u201387. https:\/\/doi.org\/10.1080\/21663831.2023.2294882","journal-title":"Mater Res Lett"},{"key":"7015_CR33","doi-asserted-by":"publisher","first-page":"112663","DOI":"10.1016\/j.colsurfb.2022.112663","volume":"217","author":"C Yu","year":"2022","unstructured":"Yu C, Sui S, Yu X, Huang W, Wu Y, Zeng X et al (2022) Ti3C2Tx MXene loaded with indocyanine green for synergistic photothermal and photodynamic therapy for drug-resistant bacterium. Colloids Surf B Biointerfaces 217:112663. https:\/\/doi.org\/10.1016\/j.colsurfb.2022.112663","journal-title":"Colloids Surf B Biointerfaces"},{"key":"7015_CR34","doi-asserted-by":"publisher","DOI":"10.1007\/s40820-022-00901-w","volume":"14","author":"S Hao","year":"2022","unstructured":"Hao S, Han H, Yang Z, Chen M, Jiang Y, Lu G et al (2022) Recent advancements on photothermal conversion and antibacterial applications over MXenes-based materials. Nano-Micro Lett 14:178. https:\/\/doi.org\/10.1007\/s40820-022-00901-w","journal-title":"Nano-Micro Lett"},{"key":"7015_CR35","doi-asserted-by":"publisher","first-page":"2293","DOI":"10.1021\/acsbiomaterials.7b00432","volume":"3","author":"K Chen","year":"2017","unstructured":"Chen K, Qiu N, Deng Q, Kang M-H, Yang H, Baek J-U et al (2017) Cytocompatibility of Ti3AlC2, Ti3SiC2, and Ti2AlN: in vitro tests and first-principles calculations. ACS Biomater Sci Eng 3:2293\u20132301. https:\/\/doi.org\/10.1021\/acsbiomaterials.7b00432","journal-title":"ACS Biomater Sci Eng"},{"key":"7015_CR36","doi-asserted-by":"publisher","DOI":"10.1002\/advs.201800518","volume":"5","author":"H Lin","year":"2018","unstructured":"Lin H, Chen Y, Shi J (2018) Insights into 2D MXenes for versatile biomedical applications: current advances and challenges ahead. Adv Sci 5:1800518. https:\/\/doi.org\/10.1002\/advs.201800518","journal-title":"Adv Sci"},{"key":"7015_CR37","doi-asserted-by":"publisher","first-page":"7674","DOI":"10.1021\/acsnano.1c11353","volume":"16","author":"Y Pan","year":"2022","unstructured":"Pan Y, Zheng H, Li G, Li Y, Jiang J, Chen J et al (2022) Antibiotic-like activity of atomic layer boron nitride for combating resistant bacteria. ACS Nano 16:7674\u20137688. https:\/\/doi.org\/10.1021\/acsnano.1c11353","journal-title":"ACS Nano"},{"key":"7015_CR38","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 26:1701\u20131718. https:\/\/doi.org\/10.1002\/jcc.20291","journal-title":"J Comput Chem"},{"key":"7015_CR39","doi-asserted-by":"publisher","first-page":"19","DOI":"10.1016\/j.softx.2015.06.001","volume":"1","author":"MJ Abraham","year":"2015","unstructured":"Abraham MJ, Murtola T, Schulz R, P\u00e1ll S, Smith JC, Hess B et al (2015) GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers. SoftwareX 1:19\u201325. https:\/\/doi.org\/10.1016\/j.softx.2015.06.001","journal-title":"SoftwareX"},{"key":"7015_CR40","doi-asserted-by":"publisher","first-page":"504","DOI":"10.1016\/j.jmb.2008.12.043","volume":"386","author":"M Tarry","year":"2009","unstructured":"Tarry M, Arends SR, Roversi P, Piette E, Sargent F, Berks BC et al (2009) The Escherichia coli cell division protein and model Tat substrate SufI (FtsP) localizes to the septal ring and has a multicopper oxidase-like structure. J Mol Biol 386:504\u2013519. https:\/\/doi.org\/10.1016\/j.jmb.2008.12.043","journal-title":"J Mol Biol"},{"key":"7015_CR41","doi-asserted-by":"publisher","first-page":"690","DOI":"10.1111\/mmi.12304","volume":"89","author":"NT Peters","year":"2013","unstructured":"Peters NT, Morlot C, Yang DC, Uehara T, Vernet T, Bernhardt TG (2013) Structure\u2013function analysis of the LytM domain of EnvC, an activator of cell wall remodelling at the E scherichia coli division site. Mol Microbiol 89:690\u2013701. https:\/\/doi.org\/10.1111\/mmi.12304","journal-title":"Mol Microbiol"},{"key":"7015_CR42","doi-asserted-by":"publisher","first-page":"459","DOI":"10.1021\/ct900549r","volume":"6","author":"P Bjelkmar","year":"2010","unstructured":"Bjelkmar P, Larsson P, Cuendet MA, Hess B, Lindahl E (2010) Implementation of the CHARMM force field in GROMACS: analysis of protein stability effects from correction maps, virtual interaction sites, and water models. J Chem Theory Comput 6:459\u2013466. https:\/\/doi.org\/10.1021\/ct900549r","journal-title":"J Chem Theory Comput"},{"issue":"1","key":"7015_CR43","doi-asserted-by":"publisher","first-page":"167","DOI":"10.1002\/wcms.74","volume":"2","author":"X Zhu","year":"2012","unstructured":"Zhu X, Lopes PE, MacKerell AD Jr (2012) Recent developments and applications of the CHARMM force fields. Wiley Interdiscip Rev Comput Mol Sci 2(1):167\u2013185. https:\/\/doi.org\/10.1002\/wcms.74","journal-title":"Wiley Interdiscip Rev Comput Mol Sci"},{"key":"7015_CR44","doi-asserted-by":"publisher","first-page":"113110","DOI":"10.1063\/1.4944393","volume":"108","author":"GR Berdiyorov","year":"2016","unstructured":"Berdiyorov GR, Madjet ME, Mahmoud KA (2016) Ionic sieving through Ti3C2 (OH) 2 MXene: first-principles calculations. Appl Phys Lett 108:113110. https:\/\/doi.org\/10.1063\/1.4944393","journal-title":"Appl Phys Lett"},{"key":"7015_CR45","doi-asserted-by":"publisher","first-page":"75","DOI":"10.1016\/j.electacta.2016.02.165","volume":"196","author":"K Xu","year":"2016","unstructured":"Xu K, Ji X, Zhang B, Chen C, Ruan Y, Miao L et al (2016) Charging\/discharging dynamics in two-dimensional titanium carbide (MXene) slit nanopore: insights from molecular dynamic study. Electrochim Acta 196:75\u201383. https:\/\/doi.org\/10.1016\/j.electacta.2016.02.165","journal-title":"Electrochim Acta"},{"key":"7015_CR46","doi-asserted-by":"publisher","first-page":"199","DOI":"10.1002\/jcc.1166","volume":"23","author":"IJ Chen","year":"2002","unstructured":"Chen IJ, Yin D, MacKerell AD Jr (2002) Combined ab initio\/empirical approach for optimization of Lennard-Jones parameters for polar-neutral compounds. J Comput Chem 23:199\u2013213. https:\/\/doi.org\/10.1002\/jcc.1166","journal-title":"J Comput Chem"},{"key":"7015_CR47","doi-asserted-by":"publisher","first-page":"1545","DOI":"10.1002\/jcc.21287","volume":"30","author":"BR Brooks","year":"2009","unstructured":"Brooks BR, Brooks CL III, Mackerell AD Jr, Nilsson L, Petrella RJ, Roux B et al (2009) CHARMM: the biomolecular simulation program. J Comput Chem 30:1545\u20131614. https:\/\/doi.org\/10.1002\/jcc.21287","journal-title":"J Comput Chem"},{"key":"7015_CR48","doi-asserted-by":"publisher","first-page":"7","DOI":"10.1016\/j.fluid.2015.07.040","volume":"407","author":"I Shvab","year":"2016","unstructured":"Shvab I, Sadus RJ (2016) Atomistic water models: aqueous thermodynamic properties from ambient to supercritical conditions. Fluid Phase Equilib 407:7\u201330. https:\/\/doi.org\/10.1016\/j.fluid.2015.07.040","journal-title":"Fluid Phase Equilib"},{"key":"7015_CR49","doi-asserted-by":"publisher","first-page":"405","DOI":"10.1039\/d3ra05432b","volume":"14","author":"Y-S Yu","year":"2024","unstructured":"Yu Y-S, Tan R-R, Ding H-M (2024) Effect of surface functionalization on DNA sequencing using MXene-based nanopores. RSC Adv 14:405\u2013412. https:\/\/doi.org\/10.1039\/d3ra05432b","journal-title":"RSC Adv"},{"key":"7015_CR50","doi-asserted-by":"publisher","first-page":"926","DOI":"10.1063\/1.445869","volume":"79","author":"WL Jorgensen","year":"1983","unstructured":"Jorgensen WL, Chandrasekhar J, Madura JD, Impey RW, Klein ML (1983) Comparison of simple potential functions for simulating liquid water. J Chem Phys 79:926\u2013935. https:\/\/doi.org\/10.1063\/1.445869","journal-title":"J Chem Phys"},{"key":"7015_CR51","doi-asserted-by":"publisher","first-page":"14673","DOI":"10.1021\/acs.langmuir.2c02120","volume":"38","author":"M Sahihi","year":"2022","unstructured":"Sahihi M, Faraudo J (2022) Computer simulation of the interaction between SARS-CoV-2 spike protein and the surface of coinage metals. Langmuir 38:14673\u201314685. https:\/\/doi.org\/10.1021\/acs.langmuir.2c02120","journal-title":"Langmuir"},{"issue":"3","key":"7015_CR52","doi-asserted-by":"publisher","first-page":"1695","DOI":"10.1103\/PhysRevA.31.1695","volume":"31","author":"WG Hoover","year":"1985","unstructured":"Hoover WG (1985) Canonical dynamics: equilibrium phase-space distributions. Phys Rev A 31(3):1695","journal-title":"Phys Rev A"},{"key":"7015_CR53","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 103:8577\u20138593. https:\/\/doi.org\/10.1063\/1.470117","journal-title":"J Chem Phys"},{"key":"7015_CR54","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 18:1463\u20131472","journal-title":"J Comput Chem"},{"key":"7015_CR55","doi-asserted-by":"publisher","first-page":"324","DOI":"10.1016\/j.apsusc.2016.03.177","volume":"377","author":"D Zhao","year":"2016","unstructured":"Zhao D, Li L, He D, Zhou J (2016) Molecular dynamics simulations of conformation changes of HIV-1 regulatory protein on graphene. Appl Surf Sci 377:324. https:\/\/doi.org\/10.1016\/j.apsusc.2016.03.177","journal-title":"Appl Surf Sci"}],"container-title":["Journal of Molecular Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1007\/s00894-026-07015-9.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/article\/10.1007\/s00894-026-07015-9","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1007\/s00894-026-07015-9.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,10,17]],"date-time":"2026-10-17T20:03:27Z","timestamp":1792267407000},"score":1,"resource":{"primary":{"URL":"https:\/\/link.springer.com\/article\/10.1007\/s00894-026-07015-9"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,10,17]]},"references-count":55,"journal-issue":{"issue":"11","published-print":{"date-parts":[[2026,11]]}},"alternative-id":["7015"],"URL":"https:\/\/doi.org\/10.1007\/s00894-026-07015-9","relation":{},"ISSN":["1610-2940","0948-5023"],"issn-type":[{"value":"1610-2940","type":"print"},{"value":"0948-5023","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,10,17]]},"assertion":[{"value":"2 July 2026","order":1,"name":"received","label":"Received","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"13 October 2026","order":2,"name":"accepted","label":"Accepted","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"17 October 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":"Conflict of interest","group":{"name":"EthicsHeading","label":"Declarations"}}],"article-number":"426"}}