{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,19]],"date-time":"2026-10-19T22:40:03Z","timestamp":1792449603180,"version":"4.5.0"},"reference-count":45,"publisher":"Springer Science and Business Media LLC","issue":"11","license":[{"start":{"date-parts":[[2026,10,19]],"date-time":"2026-10-19T00:00:00Z","timestamp":1792368000000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.springernature.com\/gp\/researchers\/text-and-data-mining"},{"start":{"date-parts":[[2026,10,19]],"date-time":"2026-10-19T00:00:00Z","timestamp":1792368000000},"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\/s00894-026-06983-2","type":"journal-article","created":{"date-parts":[[2026,10,19]],"date-time":"2026-10-19T09:21:45Z","timestamp":1792401705000},"update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Coarse-grained force field parameters for natural product-based small molecules: from structural mapping to pharmaceutical applications"],"prefix":"10.1007","volume":"32","author":[{"given":"Yumei","family":"Yan","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Xiaowen","family":"Wu","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Minfang","family":"Feng","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Xingxing","family":"Dai","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Bingxuan","family":"Li","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Xinhui","family":"Peng","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Guoqing","family":"Li","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yueyang","family":"Xie","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Zhixun","family":"Li","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Rui","family":"Li","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9048-3744","authenticated-orcid":false,"given":"Xinyuan","family":"Shi","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"297","published-online":{"date-parts":[[2026,10,19]]},"reference":[{"key":"6983_CR1","doi-asserted-by":"publisher","first-page":"200","DOI":"10.1038\/s41573-020-00114-z","volume":"20","author":"AG Atanasov","year":"2021","unstructured":"Atanasov AG, Zotchev SB, Dirsch VM, Supuran CT (2021) Natural products in drug discovery: advances and opportunities. Nat Rev Drug Discov 20:200\u2013216. https:\/\/doi.org\/10.1038\/s41573-020-00114-z","journal-title":"Nat Rev Drug Discov"},{"key":"6983_CR2","doi-asserted-by":"publisher","first-page":"288","DOI":"10.3390\/pharmaceutics17030288","volume":"17","author":"OE Nicolaescu","year":"2025","unstructured":"Nicolaescu OE, Belu I, Mocanu AG, Manda VC, R\u0103u G, P\u00eervu AS, Ionescu C, Ciulu-Costinescu F, Popescu M, Cioc\u00eelteu MV (2025) Cyclodextrins: enhancing drug delivery, solubility and bioavailability for modern therapeutics. Pharmaceutics 17:288. https:\/\/doi.org\/10.3390\/pharmaceutics17030288","journal-title":"Pharmaceutics"},{"key":"6983_CR3","doi-asserted-by":"publisher","first-page":"3278","DOI":"10.1021\/acs.molpharmaceut.3c00126","volume":"20","author":"N Schafer","year":"2023","unstructured":"Schafer N, Balwierz R, Biernat P, Och\u0119dzan-Siod\u0142ak W, Lipok J (2023) Natural ingredients of transdermal drug delivery systems as permeation enhancers of active substances through the Stratum Corneum. Mol Pharm 20:3278\u20133297. https:\/\/doi.org\/10.1021\/acs.molpharmaceut.3c00126","journal-title":"Mol Pharm"},{"key":"6983_CR4","doi-asserted-by":"publisher","first-page":"7210","DOI":"10.1021\/acs.molpharmaceut.5c00801","volume":"22","author":"S Chougule","year":"2025","unstructured":"Chougule S, Manchanda K, Sood M, Bansal AK, Bharatam PV (2025) Pharmacoinformatics in drug-excipient interactions. Mol Pharmaceutics 22:7210\u20137238. https:\/\/doi.org\/10.1021\/acs.molpharmaceut.5c00801","journal-title":"Mol Pharmaceutics"},{"key":"6983_CR5","doi-asserted-by":"publisher","first-page":"3685","DOI":"10.1021\/acs.molpharmaceut.2c00479","volume":"19","author":"A Pugliese","year":"2022","unstructured":"Pugliese A, Tobyn M, Hawarden LE, Abraham A, Blanc F (2022) New development in understanding drug-polymer interactions in pharmaceutical amorphous solid dispersions from solid-state nuclear magnetic resonance. Mol Pharm 19:3685\u20133699. https:\/\/doi.org\/10.1021\/acs.molpharmaceut.2c00479","journal-title":"Mol Pharm"},{"key":"6983_CR6","doi-asserted-by":"publisher","DOI":"10.3390\/ijms26073262","volume":"26","author":"H Guan","year":"2025","unstructured":"Guan H, Sun H, Zhao X (2025) Application of density functional theory to molecular engineering of pharmaceutical formulations. Int J Mol Sci 26:3262. https:\/\/doi.org\/10.3390\/ijms26073262","journal-title":"Int J Mol Sci"},{"key":"6983_CR7","doi-asserted-by":"publisher","first-page":"2660","DOI":"10.1007\/s11095-012-0782-9","volume":"29","author":"AS Narang","year":"2012","unstructured":"Narang AS, Desai D, Badawy S (2012) Impact of excipient interactions on solid dosage form stability. Pharm Res 29:2660\u20132683. https:\/\/doi.org\/10.1007\/s11095-012-0782-9","journal-title":"Pharm Res"},{"key":"6983_CR8","doi-asserted-by":"publisher","first-page":"760","DOI":"10.1021\/acs.molpharmaceut.4c00810","volume":"22","author":"T Higginbotham","year":"2025","unstructured":"Higginbotham T, Meier K, Ram\u00edrez J, Garaizar A (2025) Predicting drug-polymer compatibility in amorphous solid dispersions by MD simulation: on the trap of solvation free energies. Mol Pharm 22:760\u2013770. https:\/\/doi.org\/10.1021\/acs.molpharmaceut.4c00810","journal-title":"Mol Pharm"},{"key":"6983_CR9","doi-asserted-by":"publisher","first-page":"2781","DOI":"10.1021\/acs.molpharmaceut.3c00049","volume":"20","author":"AG Guruge","year":"2023","unstructured":"Guruge AG, Warren DB, Pouton CW, Chalmers DK (2023) Molecular dynamics simulation studies of bile, bile salts, lipid-based drug formulations, and mRNA-lipid nanoparticles: a review. Mol Pharmaceutics 20:2781\u20132800. https:\/\/doi.org\/10.1021\/acs.molpharmaceut.3c00049","journal-title":"Mol Pharmaceutics"},{"key":"6983_CR10","doi-asserted-by":"publisher","DOI":"10.1016\/j.carbpol.2023.121500","volume":"324","author":"G Kali","year":"2024","unstructured":"Kali G, Haddadzadegan S, Bernkop-Schn\u00fcrch A (2024) Cyclodextrins and derivatives in drug delivery: new developments, relevant clinical trials, and advanced products. Carbohydr Polym 324:121500. https:\/\/doi.org\/10.1016\/j.carbpol.2023.121500","journal-title":"Carbohydr Polym"},{"key":"6983_CR11","doi-asserted-by":"publisher","first-page":"791","DOI":"10.1177\/2472555219859845","volume":"24","author":"SB Bunally","year":"2019","unstructured":"Bunally SB, Luscombe CN, Young RJ (2019) Using physicochemical measurements to influence better compound design. SLAS Discov 24:791\u2013801. https:\/\/doi.org\/10.1177\/2472555219859845","journal-title":"SLAS Discov"},{"key":"6983_CR12","doi-asserted-by":"publisher","first-page":"1295","DOI":"10.1016\/j.str.2009.09.001","volume":"17","author":"EH Lee","year":"2009","unstructured":"Lee EH, Hsin J, Sotomayor M, Comellas G, Schulten K (2009) Discovery through the computational microscope. Structure 17:1295\u20131306. https:\/\/doi.org\/10.1016\/j.str.2009.09.001","journal-title":"Structure"},{"key":"6983_CR13","doi-asserted-by":"publisher","DOI":"10.1016\/j.jmb.2021.166911","volume":"433","author":"CF Sousa","year":"2021","unstructured":"Sousa CF, Coimbra JTS, Ferreira M, Pereira-Leite C, Reis S, Ramos MJ, Fernandes PA, Gameiro P (2021) Passive diffusion of ciprofloxacin and its metalloantibiotic: a computational and experimental study. J Mol Biol 433:166911. https:\/\/doi.org\/10.1016\/j.jmb.2021.166911","journal-title":"J Mol Biol"},{"key":"6983_CR14","doi-asserted-by":"publisher","DOI":"10.1063\/5.0055489","volume":"155","author":"F Aydin","year":"2021","unstructured":"Aydin F, Durumeric AEP, da Hora GCA, Nguyen JDM, Oh MI, Swanson JMJ (2021) Improving the accuracy and convergence of drug permeation simulations via machine-learned collective variables. J Chem Phys 155:045101. https:\/\/doi.org\/10.1063\/5.0055489","journal-title":"J Chem Phys"},{"key":"6983_CR15","doi-asserted-by":"publisher","DOI":"10.1038\/s41598-022-10755-2","volume":"12","author":"A Janaszkiewicz","year":"2022","unstructured":"Janaszkiewicz A, T\u00f3th \u00c1, Faucher Q, Martin M, Chantemargue B, Barin-Le Guellec C, Marquet P, Di Meo F (2022) Insights into the structure and function of the human organic anion transporter 1 in lipid bilayer membranes. Sci Rep 12:7057. https:\/\/doi.org\/10.1038\/s41598-022-10755-2","journal-title":"Sci Rep"},{"key":"6983_CR16","doi-asserted-by":"publisher","first-page":"1486","DOI":"10.1002\/cphc.202000219","volume":"21","author":"C Martinotti","year":"2020","unstructured":"Martinotti C, Ruiz-Perez L, Deplazes E, Mancera RL (2020) Molecular dynamics simulation of small molecules interacting with biological membranes. ChemPhysChem 21:1486\u20131514. https:\/\/doi.org\/10.1002\/cphc.202000219","journal-title":"ChemPhysChem"},{"key":"6983_CR17","doi-asserted-by":"publisher","DOI":"10.1016\/j.ijpharm.2025.126112","volume":"684","author":"N Dhakal","year":"2025","unstructured":"Dhakal N, Cao Y, Costa F, Galeazzi R, Giacomello A, Hackbarth S, Wacker MG (2025) Mapping berberine distribution in liposomes: the role of drug-phospholipid interactions in localization and release. Int J Pharm 684:126112. https:\/\/doi.org\/10.1016\/j.ijpharm.2025.126112","journal-title":"Int J Pharm"},{"key":"6983_CR18","doi-asserted-by":"publisher","first-page":"5272","DOI":"10.1021\/acs.jcim.5c02903","volume":"66","author":"KV Bigting","year":"2026","unstructured":"Bigting KV, Nag S, An Y (2026) Martini mapper: an automated fragment-based mapping algorithm for developing coarse-grained models within the Martini 3 framework. J Chem Inf Model 66:5272\u20135286. https:\/\/doi.org\/10.1021\/acs.jcim.5c02903","journal-title":"J Chem Inf Model"},{"key":"6983_CR19","doi-asserted-by":"publisher","DOI":"10.3390\/pharmaceutics15041164","volume":"15","author":"KM Gupta","year":"2023","unstructured":"Gupta KM, Chin X, Kanaujia P (2023) Molecular interactions between APIs and enteric polymeric excipients in solid dispersion: insights from molecular simulations and experiments. Pharmaceutics 15:1164. https:\/\/doi.org\/10.3390\/pharmaceutics15041164","journal-title":"Pharmaceutics"},{"key":"6983_CR20","doi-asserted-by":"publisher","first-page":"1676","DOI":"10.1021\/mp500068w","volume":"11","author":"PK Jha","year":"2014","unstructured":"Jha PK, Larson RG (2014) Assessing the efficiency of polymeric excipients by atomistic molecular dynamics simulations. Mol Pharm 11:1676\u20131686. https:\/\/doi.org\/10.1021\/mp500068w","journal-title":"Mol Pharm"},{"key":"6983_CR21","doi-asserted-by":"publisher","DOI":"10.1126\/sciadv.abo2658","volume":"8","author":"Y Umegawa","year":"2022","unstructured":"Umegawa Y, Yamamoto T, Dixit M, Funahashi K, Seo S, Nakagawa Y, Suzuki T, Matsuoka S, Tsuchikawa H, Hanashima S, Oishi T, Matsumori N, Shinoda W, Murata M (2022) Amphotericin B assembles into seven-molecule ion channels: an NMR and molecular dynamics study. Sci Adv 8:eabo2658. https:\/\/doi.org\/10.1126\/sciadv.abo2658","journal-title":"Sci Adv"},{"key":"6983_CR22","doi-asserted-by":"publisher","first-page":"1262","DOI":"10.1021\/la503700c","volume":"31","author":"S Wang","year":"2015","unstructured":"Wang S, Larson RG (2015) Coarse-grained molecular dynamics simulation of self-assembly and surface adsorption of ionic surfactants using an implicit water model. Langmuir 31:1262\u20131271. https:\/\/doi.org\/10.1021\/la503700c","journal-title":"Langmuir"},{"key":"6983_CR23","doi-asserted-by":"publisher","first-page":"32823","DOI":"10.1021\/acsomega.0c05469","volume":"5","author":"C Empereur-Mot","year":"2020","unstructured":"Empereur-Mot C, Pesce L, Doni G, Bochicchio D, Capelli R, Perego C, Pavan GM (2020) Swarm-CG: automatic parametrization of bonded terms in MARTINI-based coarse-grained models of simple to complex molecules via fuzzy self-tuning particle swarm optimization. ACS Omega 5:32823\u201332843. https:\/\/doi.org\/10.1021\/acsomega.0c05469","journal-title":"ACS Omega"},{"key":"6983_CR24","doi-asserted-by":"publisher","first-page":"2234","DOI":"10.1021\/acs.jcim.6b00232","volume":"56","author":"S Yang","year":"2016","unstructured":"Yang S, Wang R, Wan G, Wu Z, Guo S, Dai X, Shi X, Qiao Y (2016) A multiscale study on the penetration enhancement mechanism of menthol to osthole. J Chem Inf Model 56:2234\u20132242. https:\/\/doi.org\/10.1021\/acs.jcim.6b00232","journal-title":"J Chem Inf Model"},{"key":"6983_CR25","doi-asserted-by":"publisher","first-page":"6801","DOI":"10.1039\/c3cs60093a","volume":"42","author":"SJ Marrink","year":"2013","unstructured":"Marrink SJ, Tieleman DP (2013) Perspective on the Martini model. Chem Soc Rev 42:6801\u20136822. https:\/\/doi.org\/10.1039\/c3cs60093a","journal-title":"Chem Soc Rev"},{"key":"6983_CR26","doi-asserted-by":"publisher","first-page":"5834","DOI":"10.1021\/acs.jctc.8b00768","volume":"14","author":"M Stroet","year":"2018","unstructured":"Stroet M, Caron B, Visscher KM, Geerke DP, Malde AK, Mark AE (2018) Automated topology builder version 3.0: prediction of solvation free enthalpies in water and hexane. J Chem Theory Comput 14:5834\u20135845. https:\/\/doi.org\/10.1021\/acs.jctc.8b00768","journal-title":"J Chem Theory Comput"},{"key":"6983_CR27","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":"6983_CR28","doi-asserted-by":"publisher","DOI":"10.1063\/5.0079044","volume":"156","author":"C Empereur-Mot","year":"2022","unstructured":"Empereur-Mot C, Capelli R, Perrone M, Caruso C, Doni G, Pavan GM (2022) Automatic multi-objective optimization of coarse-grained lipid force fields using SwarmCG. J Chem Phys 156:024801. https:\/\/doi.org\/10.1063\/5.0079044","journal-title":"J Chem Phys"},{"key":"6983_CR29","doi-asserted-by":"publisher","first-page":"3827","DOI":"10.1021\/acs.jcim.3c00530","volume":"63","author":"C Empereur-Mot","year":"2022","unstructured":"Empereur-Mot C, Pedersen KB, Capelli R, Crippa M, Caruso C, Perrone M, Souza PCT, Marrink SJ, Pavan GM (2022) Automatic optimization of lipid models in the martini force field using SwarmCG. J Chem Inf Model 63:3827\u20133838. https:\/\/doi.org\/10.1021\/acs.jcim.3c00530","journal-title":"J Chem Inf Model"},{"key":"6983_CR30","doi-asserted-by":"publisher","first-page":"13186","DOI":"10.1021\/jp9058966","volume":"113","author":"H Lee","year":"2009","unstructured":"Lee H, de Vries AH, Marrink SJ, Pastor RW (2009) A coarse-grained model for polyethylene oxide and polyethylene glycol: conformation and hydrodynamics. J Phys Chem B 113:13186\u201313194. https:\/\/doi.org\/10.1021\/jp9058966","journal-title":"J Phys Chem B"},{"key":"6983_CR31","doi-asserted-by":"publisher","first-page":"335","DOI":"10.1021\/acs.jcim.0c01077","volume":"61","author":"FM Sousa","year":"2021","unstructured":"Sousa FM, Lima LMP, Arnarez C, Pereira MM, Melo MN (2021) Coarse-grained parameterization of nucleotide cofactors and metabolites: protonation constants, partition coefficients, and model topologies. J Chem Inf Model 61:335\u2013346. https:\/\/doi.org\/10.1021\/acs.jcim.0c01077","journal-title":"J Chem Inf Model"},{"key":"6983_CR32","doi-asserted-by":"publisher","first-page":"1156","DOI":"10.1016\/j.foodchem.2015.09.001","volume":"194","author":"B Liu","year":"2016","unstructured":"Liu B, Zeng J, Chen C, Liu Y, Ma H, Mo H, Liang G (2016) Interaction of cinnamic acid derivatives with \u03b2-cyclodextrin in water: experimental and molecular modeling studies. Food Chem 194:1156\u20131163. https:\/\/doi.org\/10.1016\/j.foodchem.2015.09.001","journal-title":"Food Chem"},{"key":"6983_CR33","doi-asserted-by":"publisher","first-page":"382","DOI":"10.1038\/s41592-021-01098-3","volume":"18","author":"PCT Souza","year":"2021","unstructured":"Souza PCT, Alessandri R, Barnoud J, Thallmair S, Faustino I, Gr\u00fcnewald F, Patmanidis I, Abdizadeh H, Bruininks BMH, Wassenaar TA, Kroon PC, Melcr J, Nieto V, Corradi V, Khan HM, Doma\u0144ski J, Javanainen M, Martinez-Seara H, Reuter N, Best RB, Vattulainen I, Monticelli L, Periole X, Tieleman DP, de Vries AH, Marrink SJ (2021) Martini 3: a general purpose force field for coarse-grained molecular dynamics. Nat Methods 18:382\u2013388. https:\/\/doi.org\/10.1038\/s41592-021-01098-3","journal-title":"Nat Methods"},{"key":"6983_CR34","doi-asserted-by":"publisher","first-page":"4486","DOI":"10.1021\/acs.jctc.5b00513","volume":"11","author":"Y Qi","year":"2015","unstructured":"Qi Y, Ing\u00f3lfsson HI, Cheng X, Lee J, Marrink SJ, Im W (2015) CHARMM-GUI Martini maker for coarse-grained simulations with the Martini force field. J Chem Theory Comput 11:4486\u20134494. https:\/\/doi.org\/10.1021\/acs.jctc.5b00513","journal-title":"J Chem Theory Comput"},{"key":"6983_CR35","doi-asserted-by":"publisher","first-page":"852","DOI":"10.3390\/pharmaceutics17070852","volume":"17","author":"AI Stancu","year":"2025","unstructured":"Stancu AI, Mititelu M, Ficai A, Ditu LM, Buleandr\u0103 M, Badea IA, Pincu E, Stoian MC, Br\u00eencoveanu O, Boldeiu A, Oprea E (2025) Comparative evaluation of \u03b2-cyclodextrin inclusion complexes with eugenol, eucalyptol, and clove essential oil: characterisation and antimicrobial activity assessment for pharmaceutical applications. Pharmaceutics 17:852. https:\/\/doi.org\/10.3390\/pharmaceutics17070852","journal-title":"Pharmaceutics"},{"key":"6983_CR36","doi-asserted-by":"publisher","DOI":"10.3390\/pharmaceutics16030369","volume":"16","author":"A C\u0103ta","year":"2024","unstructured":"C\u0103ta A, Iena\u015fcu IMC, Frum A, Ursu D, Svera P, Orha C, Rusu G, Chi\u0219 AA, Dobrea CM, Morgovan C, Pop OR (2024) Preparation and characterization of a novel salicin-cyclodextrin complex. Pharmaceutics 16:369. https:\/\/doi.org\/10.3390\/pharmaceutics16030369","journal-title":"Pharmaceutics"},{"key":"6983_CR37","doi-asserted-by":"publisher","first-page":"11643","DOI":"10.1021\/acs.jpcb.5b02093","volume":"119","author":"R Gupta","year":"2015","unstructured":"Gupta R, Rai B (2015) Molecular dynamics simulation study of skin lipids: effects of the molar ratio of individual components over a wide temperature range. J Phys Chem B 119:11643\u201311655. https:\/\/doi.org\/10.1021\/acs.jpcb.5b02093","journal-title":"J Phys Chem B"},{"key":"6983_CR38","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 14:33\u201338. https:\/\/doi.org\/10.1016\/0263-7855(96)00018-5","journal-title":"J Mol Graph"},{"key":"6983_CR39","doi-asserted-by":"publisher","first-page":"2100391","DOI":"10.1002\/adts.202100391","volume":"5","author":"R Alessandri","year":"2022","unstructured":"Alessandri R, Barnoud J, Gertsen AS, Patmanidis I, de Vries AH, Souza PCT, Marrink SJ (2022) Martini 3 coarse-grained force field: small molecules. Adv Theory Simul 5:2100391. https:\/\/doi.org\/10.1002\/adts.202100391","journal-title":"Adv Theory Simul"},{"key":"6983_CR40","doi-asserted-by":"publisher","first-page":"11784","DOI":"10.1021\/acs.jpcb.4c04970","volume":"128","author":"DG Angelescu","year":"2024","unstructured":"Angelescu DG, Ionita G (2024) Evaluation of all-atom and Martini 3 coarse-grained force fields from the structural investigation of nitroxide spin probes and their confinement in beta-cyclodextrin. J Phys Chem B 128:11784\u201311799. https:\/\/doi.org\/10.1021\/acs.jpcb.4c04970","journal-title":"J Phys Chem B"},{"key":"6983_CR41","doi-asserted-by":"publisher","first-page":"474","DOI":"10.1016\/j.saa.2006.12.013","volume":"68","author":"H Zhang","year":"2007","unstructured":"Zhang H, Zhang H, Qu C, Bai L, Ding L (2007) Fluorimetric and mass spectrometric study of the interaction of beta-cyclodextrin and osthole. Spectrochim Acta A Mol Biomol Spectrosc 68:474\u2013477. https:\/\/doi.org\/10.1016\/j.saa.2006.12.013","journal-title":"Spectrochim Acta A Mol Biomol Spectrosc"},{"key":"6983_CR42","doi-asserted-by":"publisher","first-page":"1037","DOI":"10.1080\/10717544.2017.1346002","volume":"24","author":"QL Zhang","year":"2017","unstructured":"Zhang QL, Fu BM, Zhang ZJ (2017) Borneol, a novel agent that improves central nervous system drug delivery by enhancing blood-brain barrier permeability. Drug Deliv 24:1037\u20131044. https:\/\/doi.org\/10.1080\/10717544.2017.1346002","journal-title":"Drug Deliv"},{"key":"6983_CR43","doi-asserted-by":"publisher","first-page":"12507","DOI":"10.1021\/acs.jpcb.4c05910","volume":"128","author":"X Yu","year":"2024","unstructured":"Yu X, Liu S, Li Y, Yuan S (2024) Molecular insights into the penetration enhancement mechanism of terpenes to skin. J Phys Chem B 128:12507\u201312518. https:\/\/doi.org\/10.1021\/acs.jpcb.4c05910","journal-title":"J Phys Chem B"},{"key":"6983_CR44","doi-asserted-by":"publisher","first-page":"1784","DOI":"10.1021\/acs.jpcb.4c08090","volume":"129","author":"R Thomas","year":"2025","unstructured":"Thomas R, Prabhakar PR, Tobias DJ, von Domaros M (2025) Insights into dermal permeation of skin oil oxidation products from enhanced sampling molecular dynamics simulation. J Phys Chem B 129:1784\u20131794. https:\/\/doi.org\/10.1021\/acs.jpcb.4c08090","journal-title":"J Phys Chem B"},{"key":"6983_CR45","doi-asserted-by":"publisher","first-page":"793","DOI":"10.3390\/pharmaceutics17060793","volume":"17","author":"G Kaspute","year":"2025","unstructured":"Kaspute G, Ivaskiene T, Ramanavicius A, Ramanavicius S, Prentice U (2025) Terpenes and essential oils in pharmaceutics: applications as therapeutic agents and penetration enhancers with advanced delivery systems for improved stability and bioavailability. Pharmaceutics 17:793. https:\/\/doi.org\/10.3390\/pharmaceutics17060793","journal-title":"Pharmaceutics"}],"container-title":["Journal of Molecular Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1007\/s00894-026-06983-2.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/article\/10.1007\/s00894-026-06983-2","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1007\/s00894-026-06983-2.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,10,19]],"date-time":"2026-10-19T22:01:36Z","timestamp":1792447296000},"score":1,"resource":{"primary":{"URL":"https:\/\/link.springer.com\/article\/10.1007\/s00894-026-06983-2"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,10,19]]},"references-count":45,"journal-issue":{"issue":"11","published-print":{"date-parts":[[2026,11]]}},"alternative-id":["6983"],"URL":"https:\/\/doi.org\/10.1007\/s00894-026-06983-2","relation":{},"ISSN":["1610-2940","0948-5023"],"issn-type":[{"value":"1610-2940","type":"print"},{"value":"0948-5023","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,10,19]]},"assertion":[{"value":"3 June 2026","order":1,"name":"received","label":"Received","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"15 September 2026","order":2,"name":"revised","label":"Revised","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"28 September 2026","order":3,"name":"accepted","label":"Accepted","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"19 October 2026","order":4,"name":"first_online","label":"First Online","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"The authors declare no competing interests.","order":1,"name":"Ethics","label":"Competing interests","group":{"name":"EthicsHeading","label":"Declarations"}}],"article-number":"431"}}