{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,25]],"date-time":"2026-10-25T12:12:36Z","timestamp":1792930356774,"version":"4.5.0"},"reference-count":55,"publisher":"Elsevier BV","license":[{"start":{"date-parts":[[2026,11,1]],"date-time":"2026-11-01T00:00:00Z","timestamp":1793491200000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/tdm\/userlicense\/1.0\/"},{"start":{"date-parts":[[2026,11,1]],"date-time":"2026-11-01T00:00:00Z","timestamp":1793491200000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/legal\/tdmrep-license"},{"start":{"date-parts":[[2026,11,1]],"date-time":"2026-11-01T00:00:00Z","timestamp":1793491200000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-017"},{"start":{"date-parts":[[2026,11,1]],"date-time":"2026-11-01T00:00:00Z","timestamp":1793491200000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2026,11,1]],"date-time":"2026-11-01T00:00:00Z","timestamp":1793491200000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-012"},{"start":{"date-parts":[[2026,11,1]],"date-time":"2026-11-01T00:00:00Z","timestamp":1793491200000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2026,11,1]],"date-time":"2026-11-01T00:00:00Z","timestamp":1793491200000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-004"}],"content-domain":{"domain":["elsevier.com","sciencedirect.com"],"crossmark-restriction":true},"short-container-title":["Journal of Molecular Graphics and Modelling"],"published-print":{"date-parts":[[2026,11]]},"DOI":"10.1016\/j.jmgm.2026.109488","type":"journal-article","created":{"date-parts":[[2026,6,16]],"date-time":"2026-06-16T15:52:33Z","timestamp":1781625153000},"page":"109488","update-policy":"https:\/\/doi.org\/10.1016\/elsevier_cm_policy","source":"Crossref","is-referenced-by-count":2,"special_numbering":"C","title":["Computational analysis of the corrosion inhibition potential of isovitexin: A combined DFT and MD simulation study on aluminum alloy protection"],"prefix":"10.1016","volume":"148","author":[{"given":"Kalu D.","family":"Ogwo","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Elizabeth C.","family":"Nwaokorongwu","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Uwaoma C.","family":"Joseph","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Lebe A.","family":"Nnanna","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Egbu B.","family":"Nnaemeka","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"78","reference":[{"key":"10.1016\/j.jmgm.2026.109488_bib1","series-title":"Aerospace Materials","first-page":"385","article-title":"Aluminum alloys for aircraft structures","author":"Thavasilingam","year":"2025"},{"key":"10.1016\/j.jmgm.2026.109488_bib2","series-title":"Analysis of Mechanical Properties and Manufacturing Process of Aluminum Series","first-page":"1","author":"Yadav","year":"2024"},{"issue":"7","key":"10.1016\/j.jmgm.2026.109488_bib3","doi-asserted-by":"crossref","first-page":"3141","DOI":"10.1007\/s00170-025-15332-1","article-title":"Advances in friction stir processing of aluminum 2024: a review of nanoparticle-reinforced surface composites","volume":"137","author":"Naumov","year":"2025","journal-title":"Int. J. Adv. Manuf. Technol."},{"key":"10.1016\/j.jmgm.2026.109488_bib4","series-title":"Corrosion of Aluminum Alloy 2024 Belonging to the 1930s in Seawater Environment","author":"Gujarathi","year":"2009"},{"key":"10.1016\/j.jmgm.2026.109488_bib5","series-title":"Uniform Corrosion and General Dissolution of Aluminum Alloys 2024-T3, 6061-T6, and 7075-T6","author":"Huang","year":"2016"},{"issue":"1\u20132","key":"10.1016\/j.jmgm.2026.109488_bib6","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1515\/corrrev-2014-0039","article-title":"Microstructure and corrosion of AA2024","volume":"33","author":"Hughes","year":"2015","journal-title":"Corrosion Rev."},{"issue":"1","key":"10.1016\/j.jmgm.2026.109488_bib7","doi-asserted-by":"crossref","first-page":"391","DOI":"10.1179\/imr.1957.2.1.391","article-title":"Pickling, descaling, and derusting of steels","volume":"2","author":"Bullough","year":"1957","journal-title":"Metall. Rev."},{"issue":"2","key":"10.1016\/j.jmgm.2026.109488_bib8","doi-asserted-by":"crossref","first-page":"665","DOI":"10.1007\/s10876-022-02276-9","article-title":"Bio-inspired synthesis of metal and metal oxide nanoparticles: the key role of phytochemicals","volume":"34","author":"Gebre","year":"2023","journal-title":"J. Cluster Sci."},{"issue":"7","key":"10.1016\/j.jmgm.2026.109488_bib9","doi-asserted-by":"crossref","first-page":"964","DOI":"10.3390\/plants13070964","article-title":"Phytochemical profiles of plant materials: from extracts to added-value ingredients","volume":"13","author":"Raudone","year":"2024","journal-title":"Plants"},{"issue":"2","key":"10.1016\/j.jmgm.2026.109488_bib10","first-page":"36","article-title":"Sustainable synthesis of iron oxide nanoparticles using phytochemicals: mechanisms, functionalization strategies, applications and future perspectives","volume":"9","author":"Mohan","year":"2025","journal-title":"Material Sci & Eng"},{"issue":"21","key":"10.1016\/j.jmgm.2026.109488_bib11","doi-asserted-by":"crossref","first-page":"7439","DOI":"10.3390\/molecules27217439","article-title":"Recent advances on natural aryl-c-glycoside scaffolds: structure, bioactivities, and synthesis\u2014A comprehensive review","volume":"27","author":"Liu","year":"2022","journal-title":"Molecules"},{"issue":"21","key":"10.1016\/j.jmgm.2026.109488_bib12","doi-asserted-by":"crossref","first-page":"3972","DOI":"10.3390\/foods12213972","article-title":"Total triterpenes, polyphenols, flavonoids, and antioxidant activity of bioactive phytochemicals of Centella asiatica by different extraction techniques","volume":"12","author":"Sabaragamuwa","year":"2023","journal-title":"Foods"},{"issue":"4","key":"10.1016\/j.jmgm.2026.109488_bib13","doi-asserted-by":"crossref","first-page":"42","DOI":"10.3390\/plants6040042","article-title":"Phytochemicals: extraction, isolation, and identification of bioactive compounds from plant extracts","volume":"6","author":"Altemimi","year":"2017","journal-title":"Plants"},{"key":"10.1016\/j.jmgm.2026.109488_bib14","unstructured":"Ekerenam, O. O., Chukwuike, V. I., Ogunwa, K. I., Nnadozie, E. C., Quadri, T. W., Verma, C., \u2026 & Ebenso, E. E. Next Materials."},{"key":"10.1016\/j.jmgm.2026.109488_bib15","series-title":"Evaluation of Garlic Derived Carbon Dots for Citocompatibility and Radical Scavenging: from Structure to Properties","author":"Ala","year":"2024"},{"issue":"4","key":"10.1016\/j.jmgm.2026.109488_bib16","doi-asserted-by":"crossref","DOI":"10.1016\/j.jics.2025.101640","article-title":"Exploring donor-acceptor characteristics and adsorption behavior of a naphthamide-based inhibitor for protective surfaces through a molecular modeling approach","volume":"102","author":"Er-rajy","year":"2025","journal-title":"J. Indian Chem. Soc."},{"issue":"2","key":"10.1016\/j.jmgm.2026.109488_bib17","first-page":"150","article-title":"Relationship between the inhibition and antioxidant properties of the plant and biomass wastes extracts-A Review","volume":"8","author":"Vorobyova","year":"2019","journal-title":"Int. J. Corros. Scale Inhib."},{"issue":"1","key":"10.1016\/j.jmgm.2026.109488_bib18","doi-asserted-by":"crossref","first-page":"163","DOI":"10.1016\/j.foodcont.2012.05.008","article-title":"Inhibitory effect of 10 natural phenolic compounds on Fusarium verticillioides. A structure\u2013property\u2013activity relationship study","volume":"28","author":"Dambolena","year":"2012","journal-title":"Food Control"},{"issue":"6","key":"10.1016\/j.jmgm.2026.109488_bib19","doi-asserted-by":"crossref","first-page":"1743","DOI":"10.1007\/s10876-024-02617-w","article-title":"Exploring the binding characteristics of phosphomolybdic acid with CH3X (X= F, Cl, and Br) via DFT calculations","volume":"35","author":"Mohsen","year":"2024","journal-title":"J. Cluster Sci."},{"key":"10.1016\/j.jmgm.2026.109488_bib20","series-title":"Gaussian 16, Revision C.01","author":"Frisch","year":"2016"},{"issue":"31","key":"10.1016\/j.jmgm.2026.109488_bib21","doi-asserted-by":"crossref","first-page":"12974","DOI":"10.1021\/jp960669l","article-title":"Density functional theory of electronic structure","volume":"100","author":"Kohn","year":"1996","journal-title":"J. Phys. Chem."},{"issue":"13","key":"10.1016\/j.jmgm.2026.109488_bib22","doi-asserted-by":"crossref","first-page":"2502","DOI":"10.1021\/jp963430d","article-title":"Comparison of the Becke\u2212Lee\u2212Yang\u2212Parr and Becke\u2212Perdew\u2212Wang exchange-correlation functionals for geometries of cyclopentadienyl\u2212transition metal complexes","volume":"101","author":"McCullough","year":"1997","journal-title":"J. Phys. Chem."},{"key":"10.1016\/j.jmgm.2026.109488_bib23","doi-asserted-by":"crossref","first-page":"177","DOI":"10.1007\/s12633-022-02010-0","article-title":"Silicon Carbide based nanotubes as a sensing material for gaseous H2SiCl2","volume":"15","author":"Mohsen","year":"2023","journal-title":"Silicon"},{"key":"10.1016\/j.jmgm.2026.109488_bib24","article-title":"Inhibition mechanism of oxalhydrazide on reinforcing steel in pore solution contaminated by 3.5% NaCl-Experimental and theoretical Study","volume":"vol.378","author":"Subash","year":"2023"},{"issue":"1\u20132","key":"10.1016\/j.jmgm.2026.109488_bib25","doi-asserted-by":"crossref","first-page":"229","DOI":"10.1016\/S1089-3156(98)00042-7","article-title":"The COMPASS force field: parameterization and validation for phosphazenes","volume":"8","author":"Sun","year":"1998","journal-title":"Comput. Theor. Polym. Sci."},{"issue":"1","key":"10.1016\/j.jmgm.2026.109488_bib26","doi-asserted-by":"crossref","first-page":"270","DOI":"10.1063\/1.448799","article-title":"Ab initio effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to Hg","volume":"82","author":"Hay","year":"1985","journal-title":"J. Chem. Phys."},{"issue":"38","key":"10.1016\/j.jmgm.2026.109488_bib27","doi-asserted-by":"crossref","first-page":"7338","DOI":"10.1021\/jp980939v","article-title":"COMPASS: an ab initio force-field optimized for condensed-phase applications overview with details on alkane and benzene compounds","volume":"102","author":"Sun","year":"1998","journal-title":"J. Phys. Chem. B"},{"issue":"3","key":"10.1016\/j.jmgm.2026.109488_bib28","doi-asserted-by":"crossref","first-page":"1701","DOI":"10.1021\/acs.jctc.0c01306","article-title":"Single-point Hessian calculations for improved vibrational frequencies and rigid-rotor-harmonic-oscillator thermodynamics","volume":"17","author":"Spicher","year":"2021","journal-title":"J. Chem. Theor. Comput."},{"issue":"1","key":"10.1016\/j.jmgm.2026.109488_bib29","doi-asserted-by":"crossref","first-page":"33","DOI":"10.1016\/0263-7855(96)00018-5","article-title":"VMD: visual molecular dynamics","volume":"14","author":"Humphrey","year":"1996","journal-title":"J. Mol. Graph."},{"issue":"28es","key":"10.1016\/j.jmgm.2026.109488_bib30","first-page":"7","article-title":"Graphing with Gnuplot and Xmgr: two graphing packages available under linux","volume":"1996","author":"Vaught","year":"1996","journal-title":"Linux J."},{"issue":"18","key":"10.1016\/j.jmgm.2026.109488_bib31","doi-asserted-by":"crossref","first-page":"14582","DOI":"10.1021\/la1019789","article-title":"Density functional theory study of ATA, BTAH, and BTAOH as copper corrosion inhibitors: adsorption onto Cu (111) from gas phase","volume":"26","author":"Kokalj","year":"2010","journal-title":"Langmuir"},{"issue":"8","key":"10.1016\/j.jmgm.2026.109488_bib32","doi-asserted-by":"crossref","first-page":"3304","DOI":"10.3390\/su12083304","article-title":"Furfural analogs as sustainable corrosion inhibitors\u2014predictive efficiency using DFT and Monte Carlo simulations on the Cu (111), Fe (110), Al (111) and Sn (111) surfaces in acid media","volume":"12","author":"Bourzi","year":"2020","journal-title":"Sustainability"},{"issue":"4","key":"10.1016\/j.jmgm.2026.109488_bib33","doi-asserted-by":"crossref","DOI":"10.1103\/PhysRevB.69.045404","article-title":"Rotation, translation, charge transfer, and electronic structure of C 60 on Cu (111) surface","volume":"69","author":"Wang","year":"2004","journal-title":"Phys. Rev. B"},{"issue":"1","key":"10.1016\/j.jmgm.2026.109488_bib34","doi-asserted-by":"crossref","DOI":"10.1038\/s41598-024-76285-1","article-title":"Role of SiO2, TiO2, and Fe3O4 adsorbed on glycine for remediation of heavy metals and antibacterial activity in water","volume":"14","author":"Sabry","year":"2024","journal-title":"Sci. Rep."},{"issue":"5","key":"10.1016\/j.jmgm.2026.109488_bib35","doi-asserted-by":"crossref","DOI":"10.1002\/wcms.1601","article-title":"Molecular electrostatic potential analysis: a powerful tool to interpret and predict chemical reactivity","volume":"12","author":"Suresh","year":"2022","journal-title":"Wiley Interdiscip. Rev. Comput. Mol. Sci."},{"issue":"32","key":"10.1016\/j.jmgm.2026.109488_bib36","doi-asserted-by":"crossref","DOI":"10.1002\/slct.202503502","article-title":"Interfacial inhibition of mild steel corrosion by Abemaciclib and abrocitinib in acidic media: insights from density functional theory and molecular dynamics simulations","volume":"10","author":"Anadebe","year":"2025","journal-title":"ChemistrySelect"},{"issue":"1","key":"10.1016\/j.jmgm.2026.109488_bib37","doi-asserted-by":"crossref","first-page":"46","DOI":"10.3390\/met11010046","article-title":"An overview of molecular dynamic simulation for corrosion inhibition of ferrous metals","volume":"11","author":"Haris","year":"2020","journal-title":"Metals"},{"key":"10.1016\/j.jmgm.2026.109488_bib38","doi-asserted-by":"crossref","DOI":"10.1016\/j.ica.2022.121335","article-title":"Single crystal investigation, spectroscopic, DFT studies, and in-silico molecular docking of the anticancer activities of acetylacetone coordinated re (I) tricarbonyl complexes","volume":"546","author":"Manicum","year":"2023","journal-title":"Inorg. Chim. Acta."},{"issue":"36","key":"10.1016\/j.jmgm.2026.109488_bib39","doi-asserted-by":"crossref","first-page":"19987","DOI":"10.1039\/D1CP00244A","article-title":"Molecular modelling of compounds used for corrosion inhibition studies: a review","volume":"23","author":"Ebenso","year":"2021","journal-title":"Phys. Chem. Chem. Phys."},{"issue":"1","key":"10.1016\/j.jmgm.2026.109488_bib40","doi-asserted-by":"crossref","DOI":"10.1063\/5.0228503","article-title":"State-of-the-art progress on artificial intelligence and machine learning in accessing molecular coordination and adsorption of corrosion inhibitors","volume":"12","author":"Quadri","year":"2025","journal-title":"Appl. Phys. Rev."},{"issue":"1","key":"10.1016\/j.jmgm.2026.109488_bib41","doi-asserted-by":"crossref","first-page":"359","DOI":"10.3390\/make1010021","article-title":"High-dimensional LASSO-based computational regression models: regularization, shrinkage, and selection","volume":"1","author":"Emmert-Streib","year":"2019","journal-title":"Machine Learning and Knowledge Extraction"},{"issue":"1","key":"10.1016\/j.jmgm.2026.109488_bib42","doi-asserted-by":"crossref","first-page":"64","DOI":"10.1038\/s41529-023-00384-z","article-title":"Predicting corrosion inhibition efficiencies of small organic molecules using data-driven techniques","volume":"7","author":"Li","year":"2023","journal-title":"npj Mater. Degrad."},{"issue":"1","key":"10.1016\/j.jmgm.2026.109488_bib43","article-title":"Machine learning frameworks to accurately estimate the adsorption of organic materials onto resin and biochar","volume":"15","author":"Hassan","year":"2025","journal-title":"Sci. Rep."},{"key":"10.1016\/j.jmgm.2026.109488_bib44","series-title":"2024 4th International Conference on Technological Advancements in Computational Sciences (ICTACS)","first-page":"1856","article-title":"Optimizing linear regression models: a comparative study of error metrics","author":"Dumre","year":"2024"},{"key":"10.1016\/j.jmgm.2026.109488_bib45","doi-asserted-by":"crossref","DOI":"10.1016\/j.molliq.2021.116166","article-title":"Decyltriphenylphosphonium bromide containing hydrophobic alkyl-chain as a potential corrosion inhibitor for mild steel in sulfuric acid: theoretical and experimental studies","volume":"336","author":"Goyal","year":"2021","journal-title":"J. Mol. Liq."},{"issue":"3","key":"10.1016\/j.jmgm.2026.109488_bib46","doi-asserted-by":"crossref","first-page":"44","DOI":"10.9734\/CSJI\/2023\/v32i3847","article-title":"Electrochemical investigation of the anti-corrosive effect of Spondias mombin leaves extract on the corrosion of Aluminium Alloy (AA2024) and mild steel in 0.5 M NaCl","volume":"32","author":"Ogwo","year":"2023","journal-title":"Chem. Sci. Int\u2019l Journal"},{"key":"10.1016\/j.jmgm.2026.109488_bib47","doi-asserted-by":"crossref","DOI":"10.1016\/j.molliq.2020.113705","article-title":"Acid corrosion inhibition of ferrous and non-ferrous metal by nature friendly ethoxycarbonylmethyltriphenylphosphonium bromide (ECMTPB): experimental and MD simulation evaluation","volume":"315","author":"Goyal","year":"2020","journal-title":"J. Mol. Liq."},{"key":"10.1016\/j.jmgm.2026.109488_bib48","doi-asserted-by":"crossref","first-page":"162","DOI":"10.1016\/j.molliq.2018.04.043","article-title":"Anti-corrosion performance of eco-friendly inhibitor (2-aminobenzyl)triphenylphosphonium bromide ionic liquid on mild steel in 0.5 M sulfuric acid","volume":"261","author":"Goyal","year":"2018","journal-title":"J. Mol. Liq."},{"key":"10.1016\/j.jmgm.2026.109488_bib49","doi-asserted-by":"crossref","DOI":"10.1016\/j.molliq.2020.113838","article-title":"Isopentyltriphenylphosphonium bromide ionic liquid as a newly effective corrosion inhibitor on metal\u2013electrolyte interface in acidic medium: experimental, surface morphological (SEM\u2013EDX & AFM) and computational analysis","volume":"316","author":"Goyal","year":"2020","journal-title":"J. Mol. Liq."},{"key":"10.1016\/j.jmgm.2026.109488_bib50","doi-asserted-by":"crossref","first-page":"19","DOI":"10.1016\/j.molliq.2016.09.056","article-title":"Synergistic interactions between tetrabutyl phosphonium hydroxide and iodide ions on the mild steel surface for corrosion inhibition in acidic medium","volume":"224","author":"Vashisht","year":"2016","journal-title":"J. Mol. Liq."},{"issue":"23\u201324","key":"10.1016\/j.jmgm.2026.109488_bib51","doi-asserted-by":"crossref","first-page":"2732","DOI":"10.1080\/01694243.2022.2057104","article-title":"Density functional theory, Monte Carlo simulation and non-covalent interaction study for exploring the adsorption and corrosion inhibiting property of double azomethine functionalised organic molecules","volume":"36","author":"Murmu","year":"2022","journal-title":"J. Adhes. Sci. Technol."},{"issue":"32","key":"10.1016\/j.jmgm.2026.109488_bib52","doi-asserted-by":"crossref","DOI":"10.1002\/slct.202503502","article-title":"Interfacial inhibition of mild steel corrosion by Abemaciclib and Abrocitinib in acidic media: insights from density functional theory and molecular dynamics simulations","volume":"10","author":"Anadebe","year":"2025","journal-title":"ChemistrySelect"},{"key":"10.1016\/j.jmgm.2026.109488_bib53","doi-asserted-by":"crossref","DOI":"10.1016\/j.comptc.2023.114177","article-title":"Theoretical investigation on corrosion inhibition efficiency of some amino acid compounds","volume":"1225","author":"Rasul","year":"2023","journal-title":"Comput. Theor. Chem."},{"issue":"5","key":"10.1016\/j.jmgm.2026.109488_bib54","first-page":"297","article-title":"Marine corrosion mitigation of mild steel in simulated Sea water by leaf extract of Barteria Fistulosa. Nigerian journal of technology development","volume":"22","author":"Ogwo","year":"2025"},{"issue":"4","key":"10.1016\/j.jmgm.2026.109488_bib55","doi-asserted-by":"crossref","first-page":"659","DOI":"10.3390\/pr9040659","article-title":"Adsorption\/desorption characteristics and simultaneous enrichment of orientin, isoorientin, vitexin and isovitexin from hydrolyzed oil palm leaf extract using macroporous resins","volume":"9","author":"Che Zain","year":"2021","journal-title":"Processes"}],"container-title":["Journal of Molecular Graphics and Modelling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S1093326326002147?httpAccept=text\/xml","content-type":"text\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S1093326326002147?httpAccept=text\/plain","content-type":"text\/plain","content-version":"vor","intended-application":"text-mining"}],"deposited":{"date-parts":[[2026,9,4]],"date-time":"2026-09-04T15:34:33Z","timestamp":1788536073000},"score":1,"resource":{"primary":{"URL":"https:\/\/linkinghub.elsevier.com\/retrieve\/pii\/S1093326326002147"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,11]]},"references-count":55,"alternative-id":["S1093326326002147"],"URL":"https:\/\/doi.org\/10.1016\/j.jmgm.2026.109488","relation":{},"ISSN":["1093-3263"],"issn-type":[{"value":"1093-3263","type":"print"}],"subject":[],"published":{"date-parts":[[2026,11]]},"assertion":[{"value":"Elsevier","name":"publisher","label":"This article is maintained by"},{"value":"Computational analysis of the corrosion inhibition potential of isovitexin: A combined DFT and MD simulation study on aluminum alloy protection","name":"articletitle","label":"Article Title"},{"value":"Journal of Molecular Graphics and Modelling","name":"journaltitle","label":"Journal Title"},{"value":"https:\/\/doi.org\/10.1016\/j.jmgm.2026.109488","name":"articlelink","label":"CrossRef DOI link to publisher maintained version"},{"value":"article","name":"content_type","label":"Content Type"},{"value":"\u00a9 2026 Elsevier Inc. All rights are reserved, including those for text and data mining, AI training, and similar technologies.","name":"copyright","label":"Copyright"}],"article-number":"109488"}}