{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,10,25]],"date-time":"2025-10-25T21:06:20Z","timestamp":1761426380038,"version":"build-2065373602"},"reference-count":91,"publisher":"Springer Science and Business Media LLC","issue":"1","license":[{"start":{"date-parts":[[2025,10,21]],"date-time":"2025-10-21T00:00:00Z","timestamp":1761004800000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by-nc-nd\/4.0"},{"start":{"date-parts":[[2025,10,21]],"date-time":"2025-10-21T00:00:00Z","timestamp":1761004800000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by-nc-nd\/4.0"}],"content-domain":{"domain":["link.springer.com"],"crossmark-restriction":false},"short-container-title":["Sci Rep"],"DOI":"10.1038\/s41598-025-21657-4","type":"journal-article","created":{"date-parts":[[2025,10,21]],"date-time":"2025-10-21T09:04:26Z","timestamp":1761037466000},"update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Molecular dynamics study of urea adsorption on nitrogen and phosphorus doped carbon nanotubes for artificial kidney devices"],"prefix":"10.1038","volume":"15","author":[{"given":"Keyvan","family":"Karimi","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Mansour","family":"Rahsepar","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Lei","family":"Guo","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Payam","family":"Setoodeh","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"297","published-online":{"date-parts":[[2025,10,21]]},"reference":[{"doi-asserted-by":"crossref","unstructured":"Vadakedath, S. & Kandi, V. Dialysis: a review of the mechanisms underlying complications in the management of chronic renal failure. Cureus, 9(8) (2017).","key":"21657_CR1","DOI":"10.7759\/cureus.1603"},{"issue":"4","key":"21657_CR2","doi-asserted-by":"publisher","first-page":"353","DOI":"10.1053\/j.ackd.2005.07.011","volume":"12","author":"AA Eddy","year":"2005","unstructured":"Eddy, A. A. Progression in chronic kidney disease. Adv. Chronic Kidney Dis. 12 (4), 353\u2013365 (2005).","journal-title":"Adv. Chronic Kidney Dis."},{"issue":"2","key":"21657_CR3","doi-asserted-by":"publisher","first-page":"191","DOI":"10.1067\/mpd.2002.125910","volume":"141","author":"R Parekh","year":"2002","unstructured":"Parekh, R. et al. Cardiovascular mortality in children and young adults with end-stage kidney disease. J. Pediatr. 141 (2), 191\u2013197 (2002).","journal-title":"J. Pediatr."},{"doi-asserted-by":"crossref","unstructured":"Bond, M. et al. The Effectiveness and cost-effectiveness of Methods of Storing Donated Kidneys from Deceased Donors: a Systematic Review and Economic Model (NIHR Health Technology Assessment Programme: Executive Summaries, 2009).","key":"21657_CR4","DOI":"10.3310\/hta13380"},{"issue":"3","key":"21657_CR5","doi-asserted-by":"publisher","first-page":"283","DOI":"10.1111\/j.1525-1594.2012.01556.x","volume":"37","author":"DH Krieter","year":"2013","unstructured":"Krieter, D. H. et al. B isphenol A in chronic kidney disease. Artif. Organs. 37 (3), 283\u2013290 (2013).","journal-title":"Artif. Organs"},{"unstructured":"Khatun, Z. Perception of Chronic Disease Risk in Faculty and Staff at Kent State University (Kent State University, 2019).","key":"21657_CR6"},{"key":"21657_CR7","doi-asserted-by":"publisher","first-page":"580","DOI":"10.1016\/j.ekir.2020.04.001","volume":"5","author":"F Alberici","year":"2020","unstructured":"Alberici, F. et al. Management of patients on Dialysis and with kidney transplant during COVID-19 coronavirus infection. Kidney Int. Rep. 5, 580\u2013585 (2020).","journal-title":"Kidney Int. Rep."},{"issue":"1","key":"21657_CR8","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1038\/s41598-021-83024-3","volume":"11","author":"YV Bobkov","year":"2021","unstructured":"Bobkov, Y. V., Walker, W. B. III & Cattaneo, A. M. Altered functional properties of the codling moth Orco mutagenized in the intracellular loop-3. Sci. Rep. 11 (1), 1\u201316 (2021).","journal-title":"Sci. Rep."},{"issue":"4","key":"21657_CR9","doi-asserted-by":"publisher","first-page":"e13554","DOI":"10.1111\/nmo.13554","volume":"31","author":"B Broberg","year":"2019","unstructured":"Broberg, B. et al. Gastrointestinal motility in patients with end-stage renal disease on chronic Hemodialysis. Neurogastroenterology Motil. 31 (4), e13554 (2019).","journal-title":"Neurogastroenterology Motil."},{"doi-asserted-by":"crossref","unstructured":"Elliott, D. A. Hemodialysis. Clinical techniques in small animal practice, 15(3), 136\u2013148. (2000).","key":"21657_CR10","DOI":"10.1053\/svms.2000.18297"},{"issue":"3","key":"21657_CR11","doi-asserted-by":"publisher","first-page":"396","DOI":"10.3109\/08860221003642633","volume":"32","author":"GVR do Nascimento","year":"2010","unstructured":"do Nascimento, G. V. R. et al. When is Dialysis indicated in acute kidney injury? Ren. Fail. 32 (3), 396\u2013400 (2010).","journal-title":"Ren. Fail."},{"doi-asserted-by":"crossref","unstructured":"Gura, V. et al. A wearable artificial kidney for patients with end-stage renal disease. JCI Insight, 1(8) (2016).","key":"21657_CR12","DOI":"10.1172\/jci.insight.86397"},{"key":"21657_CR13","doi-asserted-by":"publisher","first-page":"2005","DOI":"10.1016\/S0140-6736(07)61864-9","volume":"370","author":"A Davenport","year":"2007","unstructured":"Davenport, A. et al. A pilot study of a wearable artificial kidney in end stage renal failure patients. Lancet 370, 2005\u20132010 (2007).","journal-title":"Lancet"},{"doi-asserted-by":"crossref","unstructured":"Gura, V. et al. Continuous renal replacement therapy for end-stage renal disease, in Cardiovascular Disorders in Hemodialysis. Karger Publishers, pp. 325\u2013333 (2005).","key":"21657_CR14","DOI":"10.1159\/000085694"},{"issue":"4","key":"21657_CR15","doi-asserted-by":"publisher","first-page":"497","DOI":"10.1038\/sj.ki.5002711","volume":"73","author":"V Gura","year":"2008","unstructured":"Gura, V. et al. A wearable hemofilter for continuous ambulatory ultrafiltration. Kidney Int. 73 (4), 497\u2013502 (2008).","journal-title":"Kidney Int."},{"issue":"9","key":"21657_CR16","doi-asserted-by":"publisher","first-page":"1441","DOI":"10.2215\/CJN.02790409","volume":"4","author":"V Gura","year":"2009","unstructured":"Gura, V. et al. Technical breakthroughs in the wearable artificial kidney (WAK). Clin. J. Am. Soc. Nephrol. 4 (9), 1441\u20131448 (2009).","journal-title":"Clin. J. Am. Soc. Nephrol."},{"issue":"10","key":"21657_CR17","doi-asserted-by":"publisher","first-page":"10518","DOI":"10.1021\/acsnano.8b06494","volume":"12","author":"F Meng","year":"2018","unstructured":"Meng, F. et al. MXene sorbents for removal of Urea from dialysate: A step toward the wearable artificial kidney. ACS Nano. 12 (10), 10518\u201310528 (2018).","journal-title":"ACS Nano"},{"key":"21657_CR18","doi-asserted-by":"publisher","first-page":"151","DOI":"10.1016\/j.matchemphys.2016.03.007","volume":"175","author":"WK Cheah","year":"2016","unstructured":"Cheah, W. K., Sim, Y. L. & Yeoh, F. Y. Amine-functionalized mesoporous silica for Urea adsorption. Mater. Chem. Phys. 175, 151\u2013157 (2016).","journal-title":"Mater. Chem. Phys."},{"issue":"2","key":"21657_CR19","doi-asserted-by":"publisher","first-page":"165","DOI":"10.3109\/08860227609039143","volume":"1","author":"C Giordano","year":"1976","unstructured":"Giordano, C. et al. Cold carbon apparatus for Hemodialysis. J. Dialysis. 1 (2), 165\u2013179 (1976).","journal-title":"J. Dialysis"},{"issue":"1\u20133","key":"21657_CR20","doi-asserted-by":"publisher","first-page":"101","DOI":"10.1016\/j.micromeso.2005.03.018","volume":"83","author":"V Wernert","year":"2005","unstructured":"Wernert, V. et al. Adsorption properties of zeolites for artificial kidney applications. Microporous Mesoporous Mater. 83 (1\u20133), 101\u2013113 (2005).","journal-title":"Microporous Mesoporous Mater."},{"doi-asserted-by":"crossref","unstructured":"Kim, J. et al. Cold Dialysate Regeneration System (CDRS) for Home Hemodialysis-in vivo. In World Congress on Medical Physics and Biomedical Engineering, September 7\u201312, 2009, Munich, Germany (Springer, 2009).","key":"21657_CR21","DOI":"10.1007\/978-3-642-03885-3_229"},{"key":"21657_CR22","doi-asserted-by":"publisher","first-page":"203","DOI":"10.1016\/j.molliq.2017.12.084","volume":"252","author":"YC Cheng","year":"2018","unstructured":"Cheng, Y. C. et al. Clearance of low molecular-weight uremic toxins p-cresol, creatinine, and Urea from simulated serum by adsorption. J. Mol. Liq. 252, 203\u2013210 (2018).","journal-title":"J. Mol. Liq."},{"key":"21657_CR23","doi-asserted-by":"publisher","first-page":"199","DOI":"10.1016\/j.jenvman.2017.03.083","volume":"197","author":"CH Ooi","year":"2017","unstructured":"Ooi, C. H. et al. Conversion and characterization of activated carbon fiber derived from palm empty fruit bunch waste and its kinetic study on Urea adsorption. J. Environ. Manage. 197, 199\u2013205 (2017).","journal-title":"J. Environ. Manage."},{"issue":"1","key":"21657_CR24","doi-asserted-by":"publisher","first-page":"667","DOI":"10.1002\/app.38247","volume":"128","author":"LD Wilson","year":"2013","unstructured":"Wilson, L. D. & Xue, C. Macromolecular sorbent materials for Urea capture. J. Appl. Polym. Sci. 128 (1), 667\u2013675 (2013).","journal-title":"J. Appl. Polym. Sci."},{"key":"21657_CR25","doi-asserted-by":"publisher","first-page":"180","DOI":"10.1016\/j.carbpol.2015.08.090","volume":"135","author":"C Xue","year":"2016","unstructured":"Xue, C. & Wilson, L. D. Kinetic study on Urea uptake with Chitosan based sorbent materials. Carbohydr. Polym. 135, 180\u2013186 (2016).","journal-title":"Carbohydr. Polym."},{"issue":"9","key":"21657_CR26","doi-asserted-by":"publisher","first-page":"925","DOI":"10.1080\/03602550802269779","volume":"47","author":"A Pathak","year":"2008","unstructured":"Pathak, A. & Bajpai, S. K. Preparation of Cu (II)-immobilized Chitosan (CIC) and preliminary Urea uptake study. Polym.-Plast. Technol. Eng. 47 (9), 925\u2013930 (2008).","journal-title":"Polym.-Plast. Technol. Eng."},{"issue":"6","key":"21657_CR27","doi-asserted-by":"publisher","first-page":"1520","DOI":"10.1002\/app.12235","volume":"89","author":"YG Zhou","year":"2003","unstructured":"Zhou, Y. G. et al. Effect of molecular weight and degree of deacetylation of Chitosan on Urea adsorption properties of copper Chitosan. J. Appl. Polym. Sci. 89 (6), 1520\u20131523 (2003).","journal-title":"J. Appl. Polym. Sci."},{"issue":"4","key":"21657_CR28","doi-asserted-by":"publisher","first-page":"1228","DOI":"10.1039\/C8BM01636D","volume":"7","author":"AF Gir\u00e3o","year":"2019","unstructured":"Gir\u00e3o, A. F. et al. Do biomedical engineers dream of graphene sheets? Biomaterials Sci. 7 (4), 1228\u20131239 (2019).","journal-title":"Biomaterials Sci."},{"key":"21657_CR29","doi-asserted-by":"publisher","first-page":"596","DOI":"10.1016\/j.apsusc.2018.08.179","volume":"463","author":"R Akilan","year":"2019","unstructured":"Akilan, R. et al. Modeling of 2-D hydrogen-edge capped defected & boron-doped defected graphene sheets for the adsorption of CO2, SO2 towards energy harvesting applications. Appl. Surf. Sci. 463, 596\u2013609 (2019).","journal-title":"Appl. Surf. Sci."},{"key":"21657_CR30","doi-asserted-by":"publisher","first-page":"205","DOI":"10.1016\/j.apsusc.2018.11.075","volume":"470","author":"L Huang","year":"2019","unstructured":"Huang, L., Cao, Y. & Diao, D. N-doped graphene sheets induced high electrochemical activity in carbon film. Appl. Surf. Sci. 470, 205\u2013211 (2019).","journal-title":"Appl. Surf. Sci."},{"key":"21657_CR31","doi-asserted-by":"publisher","first-page":"13","DOI":"10.1016\/j.carbon.2018.10.008","volume":"142","author":"B Huo","year":"2019","unstructured":"Huo, B. et al. N-doped graphene\/carbon hybrid aerogels for efficient solar steam generation. Carbon 142, 13\u201319 (2019).","journal-title":"Carbon"},{"key":"21657_CR32","doi-asserted-by":"publisher","first-page":"85","DOI":"10.1016\/j.ces.2017.12.042","volume":"194","author":"HL Tan","year":"2019","unstructured":"Tan, H. L. et al. Decorating platinum on nitrogen-doped graphene sheets: control of the platinum particle size distribution for improved photocatalytic H2 generation. Chem. Eng. Sci. 194, 85\u201393 (2019).","journal-title":"Chem. Eng. Sci."},{"issue":"28","key":"21657_CR33","doi-asserted-by":"publisher","first-page":"15706","DOI":"10.1016\/j.ijhydene.2014.07.152","volume":"39","author":"M Rahsepar","year":"2014","unstructured":"Rahsepar, M. et al. A combined physicochemical and electrocatalytic study of microwave synthesized tungsten mono-carbide nanoparticles on multiwalled carbon nanotubes as a co-catalyst for a proton-exchange membrane fuel cell. Int. J. Hydrog. Energy. 39 (28), 15706\u201315717 (2014).","journal-title":"Int. J. Hydrog. Energy"},{"key":"21657_CR34","doi-asserted-by":"publisher","first-page":"265","DOI":"10.1016\/j.apcatb.2012.08.032","volume":"127","author":"M Rahsepar","year":"2012","unstructured":"Rahsepar, M. et al. Tungsten carbide on directly grown multiwalled carbon nanotube as a co-catalyst for methanol oxidation. Appl. Catal. B. 127, 265\u2013272 (2012).","journal-title":"Appl. Catal. B"},{"key":"21657_CR35","doi-asserted-by":"publisher","first-page":"769","DOI":"10.1016\/j.electacta.2013.07.028","volume":"108","author":"M Rahsepar","year":"2013","unstructured":"Rahsepar, M., Pakshir, M. & Kim, H. Synthesis of multiwall carbon nanotubes with a high loading of Pt by a microwave-assisted impregnation method for use in the oxygen reduction reaction. Electrochim. Acta. 108, 769\u2013775 (2013).","journal-title":"Electrochim. Acta"},{"key":"21657_CR36","doi-asserted-by":"publisher","first-page":"246","DOI":"10.1016\/j.electacta.2012.03.153","volume":"71","author":"M Rahsepar","year":"2012","unstructured":"Rahsepar, M. et al. Synthesis and electrocatalytic performance of high loading active PtRu multiwalled carbon nanotube catalyst for methanol oxidation. Electrochim. Acta. 71, 246\u2013251 (2012).","journal-title":"Electrochim. Acta"},{"issue":"5","key":"21657_CR37","doi-asserted-by":"publisher","first-page":"827","DOI":"10.1002\/fuce.201100202","volume":"12","author":"M Rahsepar","year":"2012","unstructured":"Rahsepar, M. et al. Preparation of highly active 40 wt.% Pt on multiwalled carbon nanotube by improved impregnation method for fuel cell applications. Fuel Cells. 12 (5), 827\u2013834 (2012).","journal-title":"Fuel Cells"},{"key":"21657_CR38","doi-asserted-by":"publisher","first-page":"1323","DOI":"10.1016\/j.jallcom.2015.07.224","volume":"649","author":"M Rahsepar","year":"2015","unstructured":"Rahsepar, M. & Kim, H. Microwave-assisted synthesis and characterization of bimetallic PtRu alloy nanoparticles supported on carbon nanotubes. J. Alloys Compd. 649, 1323\u20131328 (2015).","journal-title":"J. Alloys Compd."},{"key":"21657_CR39","doi-asserted-by":"publisher","first-page":"114890","DOI":"10.1016\/j.molliq.2020.114890","volume":"322","author":"S Karimzadeh","year":"2021","unstructured":"Karimzadeh, S., Safaei, B. & Jen, T. C. Theorical investigation of adsorption mechanism of doxorubicin anticancer drug on the pristine and functionalized single-walled carbon nanotube surface as a drug delivery vehicle: A DFT study. J. Mol. Liq. 322, 114890 (2021).","journal-title":"J. Mol. Liq."},{"issue":"10","key":"21657_CR40","doi-asserted-by":"publisher","first-page":"1271","DOI":"10.1016\/j.cap.2015.07.018","volume":"15","author":"AS Rad","year":"2015","unstructured":"Rad, A. S. et al. Lewis acid-base surface interaction of some Boron compounds with N-doped graphene; first principles study. Curr. Appl. Phys. 15 (10), 1271\u20131277 (2015).","journal-title":"Curr. Appl. Phys."},{"issue":"5","key":"21657_CR41","doi-asserted-by":"publisher","first-page":"4083","DOI":"10.1021\/acsomega.1c05495","volume":"7","author":"K Karimi","year":"2022","unstructured":"Karimi, K. & Rahsepar, M. Optimization of the Urea removal in a wearable Dialysis device using Nitrogen-Doped and Phosphorus-Doped graphene. ACS Omega. 7 (5), 4083\u20134094 (2022).","journal-title":"ACS Omega"},{"key":"21657_CR42","doi-asserted-by":"publisher","first-page":"115698","DOI":"10.1016\/j.molliq.2021.115698","volume":"330","author":"S Karimzadeh","year":"2021","unstructured":"Karimzadeh, S., Safaei, B. & Jen, T. C. Prediction effect of ethanol molecules on doxorubicin drug delivery using single-walled carbon nanotube carrier through POPC cell membrane. J. Mol. Liq. 330, 115698 (2021).","journal-title":"J. Mol. Liq."},{"key":"21657_CR43","doi-asserted-by":"publisher","first-page":"107745","DOI":"10.1016\/j.jmgm.2020.107745","volume":"101","author":"S Karimzadeh","year":"2020","unstructured":"Karimzadeh, S., Safaei, B. & Jen, T. C. Investigate the importance of mechanical properties of SWCNT on doxorubicin anti-cancer drug adsorption for medical application: a molecular dynamic study. J. Mol. Graph. Model. 101, 107745 (2020).","journal-title":"J. Mol. Graph. Model."},{"key":"21657_CR44","doi-asserted-by":"publisher","first-page":"577","DOI":"10.1016\/j.molliq.2018.12.028","volume":"276","author":"A Mortazavifar","year":"2019","unstructured":"Mortazavifar, A., Raissi, H. & Akbari, A. DFT and MD investigations on the functionalized Boron nitride nanotube as an effective drug delivery carrier for carmustine anticancer drug. J. Mol. Liq. 276, 577\u2013587 (2019).","journal-title":"J. Mol. Liq."},{"key":"21657_CR45","doi-asserted-by":"publisher","first-page":"201","DOI":"10.1016\/j.molliq.2019.01.020","volume":"278","author":"F Shafiei","year":"2019","unstructured":"Shafiei, F., Hashemianzadeh, S. M. & Bagheri, Y. Insight into the encapsulation of gemcitabine into boron-nitride nanotubes and gold cluster triggered release: A molecular dynamics simulation. J. Mol. Liq. 278, 201\u2013212 (2019).","journal-title":"J. Mol. Liq."},{"key":"21657_CR46","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1186\/1758-2946-4-17","volume":"4","author":"MD Hanwell","year":"2012","unstructured":"Hanwell, M. D. et al. Avogadro: an advanced semantic chemical editor, visualization, and analysis platform. J. Cheminform. 4, 1\u201317 (2012).","journal-title":"J. Cheminform."},{"issue":"1","key":"21657_CR47","doi-asserted-by":"publisher","first-page":"235","DOI":"10.1093\/nar\/28.1.235","volume":"28","author":"HM Berman","year":"2000","unstructured":"Berman, H. M. et al. The protein data bank. Nucleic Acids Res. 28 (1), 235\u2013242 (2000).","journal-title":"Nucleic Acids Res."},{"issue":"18","key":"21657_CR48","doi-asserted-by":"publisher","first-page":"5734","DOI":"10.1021\/acs.jcim.3c00899","volume":"63","author":"M Nakata","year":"2023","unstructured":"Nakata, M. & Maeda, T. PubChemQC B3LYP\/6-31G*\/\/PM6 data set: the electronic structures of 86 million molecules using B3LYP\/6-31G* calculations. J. Chem. Inf. Model. 63 (18), 5734\u20135754 (2023).","journal-title":"J. Chem. Inf. Model."},{"key":"21657_CR49","doi-asserted-by":"publisher","first-page":"289","DOI":"10.1016\/j.snb.2019.02.058","volume":"288","author":"L Wang","year":"2019","unstructured":"Wang, L. et al. Facile Preparation of N-rich functional polymer with porous framework as QCM sensing material for rapid humidity detection. Sens. Actuators B. 288, 289\u2013297 (2019).","journal-title":"Sens. Actuators B"},{"issue":"4","key":"21657_CR50","doi-asserted-by":"publisher","first-page":"2734","DOI":"10.1021\/acs.jctc.9b00054","volume":"15","author":"MJ Robertson","year":"2019","unstructured":"Robertson, M. J. et al. Development and testing of the OPLS-AA\/M force field for RNA. J. Chem. Theory Comput. 15 (4), 2734\u20132742 (2019).","journal-title":"J. Chem. Theory Comput."},{"issue":"17","key":"21657_CR51","doi-asserted-by":"publisher","first-page":"3875","DOI":"10.1021\/acs.jpcb.9b01644","volume":"123","author":"C Dalgicdir","year":"2019","unstructured":"Dalgicdir, C. & van der Vegt, N. F. Improved temperature behavior of PNIPAM in water with a modified OPLS model. J. Phys. Chem. B. 123 (17), 3875\u20133883 (2019).","journal-title":"J. Phys. Chem. B"},{"issue":"12","key":"21657_CR52","doi-asserted-by":"publisher","first-page":"3023","DOI":"10.1021\/jp512349r","volume":"119","author":"CE Bernardes","year":"2015","unstructured":"Bernardes, C. E. & Joseph, A. Evaluation of the OPLS-AA force field for the study of structural and energetic aspects of molecular organic crystals. J. Phys. Chem. A. 119 (12), 3023\u20133034 (2015).","journal-title":"J. Phys. Chem. A"},{"issue":"7","key":"21657_CR53","doi-asserted-by":"publisher","first-page":"2732","DOI":"10.1021\/acs.macromol.8b00154","volume":"51","author":"TF Cova","year":"2018","unstructured":"Cova, T. F. et al. Drastic stabilization of junction nodes in supramolecular structures based on host\u2013guest complexes. Macromolecules 51 (7), 2732\u20132741 (2018).","journal-title":"Macromolecules"},{"key":"21657_CR54","doi-asserted-by":"publisher","first-page":"243","DOI":"10.1016\/j.molliq.2018.11.130","volume":"276","author":"A Kyrychenko","year":"2019","unstructured":"Kyrychenko, A. et al. Stimuli-responsive adsorption of Poly (acrylic acid) onto silver nanoparticles: role of Polymer chain length and degree of ionization. J. Mol. Liq. 276, 243\u2013254 (2019).","journal-title":"J. Mol. Liq."},{"issue":"6419","key":"21657_CR55","doi-asserted-by":"publisher","first-page":"435","DOI":"10.1038\/362435a0","volume":"362","author":"W Zhong","year":"1993","unstructured":"Zhong, W., Cai, Y. & Tomanek, D. Computer simulation of hydrogen embrittlement in metals. Nature 362 (6419), 435\u2013437 (1993).","journal-title":"Nature"},{"issue":"8","key":"21657_CR56","doi-asserted-by":"publisher","first-page":"623","DOI":"10.1038\/nmat1696","volume":"5","author":"R Marto\u0148\u00e1k","year":"2006","unstructured":"Marto\u0148\u00e1k, R. et al. Crystal structure transformations in SiO2 from classical and Ab initio metadynamics. Nat. Mater. 5 (8), 623\u2013626 (2006).","journal-title":"Nat. Mater."},{"issue":"1\u20134","key":"21657_CR57","doi-asserted-by":"publisher","first-page":"128","DOI":"10.1016\/j.physleta.2005.04.046","volume":"341","author":"R Carretero-Gonz\u00e1lez","year":"2005","unstructured":"Carretero-Gonz\u00e1lez, R. et al. A Parrinello\u2013Rahman approach to vortex lattices. Phys. Lett. A. 341 (1\u20134), 128\u2013134 (2005).","journal-title":"Phys. Lett. A"},{"issue":"1","key":"21657_CR58","doi-asserted-by":"publisher","first-page":"116","DOI":"10.1021\/ct700200b","volume":"4","author":"B Hess","year":"2008","unstructured":"Hess, B. P-LINCS: A parallel linear constraint solver for molecular simulation. J. Chem. Theory Comput. 4 (1), 116\u2013122 (2008).","journal-title":"J. Chem. Theory Comput."},{"issue":"12","key":"21657_CR59","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. et al. LINCS: A linear constraint solver for molecular simulations. J. Comput. Chem. 18 (12), 1463\u20131472 (1997).","journal-title":"J. Comput. Chem."},{"key":"21657_CR60","doi-asserted-by":"publisher","first-page":"2457","DOI":"10.1051\/jcp\/1991882457","volume":"88","author":"P Astrand","year":"1991","unstructured":"Astrand, P., Wallqvist, A. & Karlstr\u00f6m, G. Intermolecular interactions of Urea and water. J. Chim. Phys. 88, 2457\u20132464 (1991).","journal-title":"J. Chim. Phys."},{"key":"21657_CR61","doi-asserted-by":"publisher","first-page":"127456","DOI":"10.1016\/j.molstruc.2019.127456","volume":"1203","author":"T Damghani","year":"2020","unstructured":"Damghani, T. et al. Critical c-Met-inhibitor interactions resolved from molecular dynamics simulations of different c-Met complexes. J. Mol. Struct. 1203, 127456 (2020).","journal-title":"J. Mol. Struct."},{"doi-asserted-by":"crossref","unstructured":"Dehury, B., Behera, S. K. & Mahapatra, N. Structural dynamics of Casein Kinase I (CKI) from malarial parasite Plasmodium falciparum (Isolate 3D7): Insights from theoretical modelling and molecular simulations. J. Mol. Graph. Modeling, 71, 154\u2013166 (2017).","key":"21657_CR62","DOI":"10.1016\/j.jmgm.2016.11.012"},{"issue":"11","key":"21657_CR63","doi-asserted-by":"publisher","first-page":"4519","DOI":"10.1021\/acs.jcim.9b00739","volume":"59","author":"HS Fernandes","year":"2019","unstructured":"Fernandes, H. S., Sousa, S. F. & Cerqueira, N. M. VMD Store\u2013A VMD plugin to Browse, Discover, and install VMD extensions. J. Chem. Inf. Model. 59 (11), 4519\u20134523 (2019).","journal-title":"J. Chem. Inf. Model."},{"key":"21657_CR64","doi-asserted-by":"publisher","first-page":"196","DOI":"10.1016\/j.biochi.2018.10.017","volume":"156","author":"KM Boyko","year":"2019","unstructured":"Boyko, K. M. et al. 3D structure of the natural tetrameric form of human butyrylcholinesterase as revealed by cryoEM, SAXS and MD. Biochimie 156, 196\u2013205 (2019).","journal-title":"Biochimie"},{"issue":"11","key":"21657_CR65","doi-asserted-by":"publisher","first-page":"902","DOI":"10.1016\/j.tibs.2019.06.004","volume":"44","author":"PW Hildebrand","year":"2019","unstructured":"Hildebrand, P. W., Rose, A. S. & Tiemann, J. K. Bringing molecular dynamics simulation data into view. Trends Biochem. Sci. 44 (11), 902\u2013913 (2019).","journal-title":"Trends Biochem. Sci."},{"issue":"3","key":"21657_CR66","doi-asserted-by":"publisher","first-page":"577","DOI":"10.1016\/j.bpj.2017.12.003","volume":"114","author":"M Scheurer","year":"2018","unstructured":"Scheurer, M. et al. PyContact: rapid, customizable, and visual analysis of noncovalent interactions in MD simulations. Biophys. J. 114 (3), 577\u2013583 (2018).","journal-title":"Biophys. J."},{"key":"21657_CR67","doi-asserted-by":"publisher","first-page":"515","DOI":"10.1016\/j.fuel.2018.08.040","volume":"235","author":"M Feng","year":"2019","unstructured":"Feng, M. et al. Ethanol oxidation with high water content: A reactive molecular dynamics simulation study. Fuel 235, 515\u2013521 (2019).","journal-title":"Fuel"},{"key":"21657_CR68","doi-asserted-by":"publisher","first-page":"972","DOI":"10.1016\/j.ijbiomac.2018.03.100","volume":"114","author":"A Khezri","year":"2018","unstructured":"Khezri, A. et al. Molecular dynamic of curcumin\/chitosan interaction using a computational molecular approach: emphasis on biofilm reduction. Int. J. Biol. Macromol. 114, 972\u2013978 (2018).","journal-title":"Int. J. Biol. Macromol."},{"key":"21657_CR69","doi-asserted-by":"publisher","first-page":"107571","DOI":"10.1016\/j.jmgm.2020.107571","volume":"97","author":"RK Saini","year":"2020","unstructured":"Saini, R. K., Thakur, H. & Goyal, B. Effect of Piedmont mutation (L34V) on the structure, dynamics, and aggregation of alzheimer\u2019s A\u03b240 peptide. J. Mol. Graph. Model. 97, 107571 (2020).","journal-title":"J. Mol. Graph. Model."},{"issue":"4","key":"21657_CR70","doi-asserted-by":"publisher","first-page":"1572","DOI":"10.1021\/ci600566j","volume":"47","author":"EJ Bertaccini","year":"2007","unstructured":"Bertaccini, E. J., Trudell, J. R. & Lindahl, E. Normal-mode analysis of the Glycine alpha1 receptor by three separate methods. J. Chem. Inf. Model. 47 (4), 1572\u20131579 (2007).","journal-title":"J. Chem. Inf. Model."},{"issue":"2","key":"21657_CR71","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1007\/s00894-017-3207-1","volume":"23","author":"Z Hasanzade","year":"2017","unstructured":"Hasanzade, Z. & Raissi, H. Investigation of graphene-based nanomaterial as nanocarrier for adsorption of Paclitaxel anticancer drug: a molecular dynamics simulation study. J. Mol. Model. 23 (2), 1\u20138 (2017).","journal-title":"J. Mol. Model."},{"key":"21657_CR72","doi-asserted-by":"publisher","first-page":"36","DOI":"10.1016\/j.enzmictec.2018.12.006","volume":"122","author":"SS Rahmatabadi","year":"2019","unstructured":"Rahmatabadi, S. S. et al. Identification and characterization of a sterically robust phenylalanine ammonia-lyase among 481 natural isoforms through association of in Silico and in vitro studies. Enzym. Microb. Technol. 122, 36\u201354 (2019).","journal-title":"Enzym. Microb. Technol."},{"key":"21657_CR73","doi-asserted-by":"publisher","first-page":"111111","DOI":"10.1016\/j.molliq.2019.111111","volume":"289","author":"S Farhadian","year":"2019","unstructured":"Farhadian, S. et al. Structural characterization of \u03b1\u2013chymotrypsin after binding to curcumin: spectroscopic and computational analysis of their binding mechanism. J. Mol. Liq. 289, 111111 (2019).","journal-title":"J. Mol. Liq."},{"key":"21657_CR74","doi-asserted-by":"publisher","first-page":"112562","DOI":"10.1016\/j.molliq.2020.112562","volume":"302","author":"Y Zhong","year":"2020","unstructured":"Zhong, Y. et al. Hydrogen-bond facilitated intramolecular proton transfer in excited state and fluorescence quenching mechanism of flavonoid compounds in aqueous solution. J. Mol. Liq. 302, 112562 (2020).","journal-title":"J. Mol. Liq."},{"issue":"8","key":"21657_CR75","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1007\/s11095-020-02881-1","volume":"37","author":"A Khoshoei","year":"2020","unstructured":"Khoshoei, A. et al. Engineering the pH-sensitivity of the graphene and carbon nanotube based nanomedicines in smart cancer therapy by grafting trimetyl Chitosan. Pharm. Res. 37 (8), 1\u201313 (2020).","journal-title":"Pharm. Res."},{"issue":"10","key":"21657_CR76","doi-asserted-by":"publisher","first-page":"5981","DOI":"10.1021\/acs.cgd.9b00853","volume":"19","author":"R Bu","year":"2019","unstructured":"Bu, R. et al. Hydrogen bonding in CHON-containing energetic crystals: a review. Cryst. Growth. Des. 19 (10), 5981\u20135997 (2019).","journal-title":"Cryst. Growth. Des."},{"issue":"5","key":"21657_CR77","first-page":"49","volume":"32","author":"A Miri Jahromi","year":"2021","unstructured":"Miri Jahromi, A. et al. Molecular insight into optimizing the N-and P-doped fullerenes for Urea removal in wearable artificial kidneys. J. Mater. Science: Mater. Med. 32 (5), 49 (2021).","journal-title":"J. Mater. Science: Mater. Med."},{"issue":"1","key":"21657_CR78","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1038\/s41598-018-30915-7","volume":"8","author":"B Kharazian","year":"2018","unstructured":"Kharazian, B. et al. Bare surface of gold nanoparticle induces inflammation through unfolding of plasma fibrinogen. Sci. Rep. 8 (1), 1\u20139 (2018).","journal-title":"Sci. Rep."},{"key":"21657_CR79","doi-asserted-by":"publisher","first-page":"704","DOI":"10.1016\/j.apsusc.2017.08.049","volume":"427","author":"S Ajori","year":"2018","unstructured":"Ajori, S., Ansari, R. & Haghighi, S. A molecular dynamics study on the buckling behavior of cross-linked functionalized carbon nanotubes under physical adsorption of polymer chains. Appl. Surf. Sci. 427, 704\u2013714 (2018).","journal-title":"Appl. Surf. Sci."},{"key":"21657_CR80","doi-asserted-by":"publisher","first-page":"346","DOI":"10.1016\/j.molliq.2018.10.047","volume":"273","author":"Z Shariatinia","year":"2019","unstructured":"Shariatinia, Z. & Mazloom-Jalali, A. Chitosan nanocomposite drug delivery systems designed for the Ifosfamide anticancer drug using molecular dynamics simulations. J. Mol. Liq. 273, 346\u2013367 (2019).","journal-title":"J. Mol. Liq."},{"issue":"2","key":"21657_CR81","doi-asserted-by":"publisher","first-page":"190","DOI":"10.1021\/acsmacrolett.7b00900","volume":"7","author":"WS Xu","year":"2018","unstructured":"Xu, W. S. et al. Molecular dynamics investigation of the relaxation mechanism of entangled polymers after a large step deformation. ACS Macro Lett. 7 (2), 190\u2013195 (2018).","journal-title":"ACS Macro Lett."},{"key":"21657_CR82","doi-asserted-by":"publisher","first-page":"105210","DOI":"10.1016\/j.cmpb.2019.105210","volume":"186","author":"R Maleki","year":"2020","unstructured":"Maleki, R. et al. pH-sensitive loading\/releasing of doxorubicin using single-walled carbon nanotube and multi-walled carbon nanotube: a molecular dynamics study. Comput. Methods Programs Biomed. 186, 105210 (2020).","journal-title":"Comput. Methods Programs Biomed."},{"issue":"11","key":"21657_CR83","doi-asserted-by":"publisher","first-page":"7646","DOI":"10.1021\/acsabm.0c00843","volume":"3","author":"M Mahdavi","year":"2020","unstructured":"Mahdavi, M., Fattahi, A. & Nouranian, S. Doxorubicin stability and retention on pegylated graphene oxide nanocarriers adjacent to human serum albumin. ACS Appl. Bio Mater. 3 (11), 7646\u20137653 (2020).","journal-title":"ACS Appl. Bio Mater."},{"issue":"7","key":"21657_CR84","doi-asserted-by":"publisher","first-page":"1742","DOI":"10.1021\/acs.langmuir.5b03170","volume":"32","author":"J Vilhena","year":"2016","unstructured":"Vilhena, J. et al. Albumin (BSA) adsorption over graphene in aqueous environment: influence of orientation, adsorption protocol, and solvent treatment. Langmuir 32 (7), 1742\u20131755 (2016).","journal-title":"Langmuir"},{"key":"21657_CR85","doi-asserted-by":"publisher","first-page":"278","DOI":"10.1016\/j.cej.2019.01.146","volume":"363","author":"Q Zhang","year":"2019","unstructured":"Zhang, Q., Han, Y. & Wu, L. Influence of electrostatic field on the adsorption of phenol on single-walled carbon nanotubes: A study by molecular dynamics simulation. Chem. Eng. J. 363, 278\u2013284 (2019).","journal-title":"Chem. Eng. J."},{"issue":"4","key":"21657_CR86","doi-asserted-by":"publisher","first-page":"641","DOI":"10.1007\/s40242-016-6106-6","volume":"32","author":"Y Han","year":"2016","unstructured":"Han, Y., Zhu, L. & Zhang, Y. Molecular dynamics simulation for the impact of external electric fields on CaCl2 aqueous solution. Chem. Res. Chin. Univ. 32 (4), 641\u2013646 (2016).","journal-title":"Chem. Res. Chin. Univ."},{"key":"21657_CR87","doi-asserted-by":"publisher","first-page":"34","DOI":"10.1016\/j.molliq.2011.12.008","volume":"167","author":"U Dahal","year":"2012","unstructured":"Dahal, U. & Adhikari, N. P. Molecular dynamics study of diffusion of heavy water in normal water at different temperatures. J. Mol. Liq. 167, 34\u201339 (2012).","journal-title":"J. Mol. Liq."},{"key":"21657_CR88","doi-asserted-by":"publisher","first-page":"52","DOI":"10.1016\/j.comptc.2016.08.005","volume":"1092","author":"OV de Oliveira","year":"2016","unstructured":"de Oliveira, O. V., Costa, L. T. & Leite, E. R. Molecular modeling of a polymer nanocomposite model in water and chloroform solvents. Comput. Theor. Chem. 1092, 52\u201356 (2016).","journal-title":"Comput. Theor. Chem."},{"key":"21657_CR89","doi-asserted-by":"publisher","first-page":"75","DOI":"10.1016\/j.comptc.2012.06.032","volume":"995","author":"JM Pires","year":"2012","unstructured":"Pires, J. M. et al. Molecular dynamic simulations of polyacrylonitrile in ethanol and water solvents. Comput. Theor. Chem. 995, 75\u201378 (2012).","journal-title":"Comput. Theor. Chem."},{"key":"21657_CR90","doi-asserted-by":"publisher","first-page":"77","DOI":"10.1016\/j.molliq.2014.01.004","volume":"194","author":"I Poudyal","year":"2014","unstructured":"Poudyal, I. & Adhikari, N. P. Temperature dependence of diffusion coefficient of carbon monoxide in water: A molecular dynamics study. J. Mol. Liq. 194, 77\u201384 (2014).","journal-title":"J. Mol. Liq."},{"key":"21657_CR91","doi-asserted-by":"publisher","first-page":"503","DOI":"10.1016\/j.cej.2016.05.080","volume":"302","author":"M Uddin","year":"2016","unstructured":"Uddin, M., Coombe, D. & Ivory, J. Molecular dynamics analysis of compositional effects in hydrocarbon systems property calculations. Chem. Eng. J. 302, 503\u2013515 (2016).","journal-title":"Chem. Eng. J."}],"container-title":["Scientific Reports"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/www.nature.com\/articles\/s41598-025-21657-4.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/www.nature.com\/articles\/s41598-025-21657-4","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/www.nature.com\/articles\/s41598-025-21657-4.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,10,25]],"date-time":"2025-10-25T21:02:25Z","timestamp":1761426145000},"score":1,"resource":{"primary":{"URL":"https:\/\/www.nature.com\/articles\/s41598-025-21657-4"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2025,10,21]]},"references-count":91,"journal-issue":{"issue":"1","published-online":{"date-parts":[[2025,12]]}},"alternative-id":["21657"],"URL":"https:\/\/doi.org\/10.1038\/s41598-025-21657-4","relation":{},"ISSN":["2045-2322"],"issn-type":[{"type":"electronic","value":"2045-2322"}],"subject":[],"published":{"date-parts":[[2025,10,21]]},"assertion":[{"value":"23 November 2024","order":1,"name":"received","label":"Received","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"23 September 2025","order":2,"name":"accepted","label":"Accepted","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"21 October 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":"Competing interests"}}],"article-number":"36604"}}