{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,5]],"date-time":"2026-08-05T01:51:55Z","timestamp":1785894715880,"version":"3.56.0"},"reference-count":55,"publisher":"Elsevier BV","license":[{"start":{"date-parts":[[2019,12,1]],"date-time":"2019-12-01T00:00:00Z","timestamp":1575158400000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/tdm\/userlicense\/1.0\/"},{"start":{"date-parts":[[2019,12,1]],"date-time":"2019-12-01T00:00:00Z","timestamp":1575158400000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/legal\/tdmrep-license"}],"funder":[{"DOI":"10.13039\/501100003141","name":"Consejo Nacional de Ciencia y Tecnolog\u00eda","doi-asserted-by":"publisher","award":["CB-A1-S-21278"],"award-info":[{"award-number":["CB-A1-S-21278"]}],"id":[{"id":"10.13039\/501100003141","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100003141","name":"Consejo Nacional de Ciencia y Tecnolog\u00eda","doi-asserted-by":"publisher","award":["SIP \/ IPN ( 20190133"],"award-info":[{"award-number":["SIP \/ IPN ( 20190133"]}],"id":[{"id":"10.13039\/501100003141","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100003141","name":"Consejo Nacional de Ciencia y Tecnolog\u00eda","doi-asserted-by":"publisher","award":["20190133"],"award-info":[{"award-number":["20190133"]}],"id":[{"id":"10.13039\/501100003141","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["elsevier.com","sciencedirect.com"],"crossmark-restriction":true},"short-container-title":["Journal of Molecular Graphics and Modelling"],"published-print":{"date-parts":[[2019,12]]},"DOI":"10.1016\/j.jmgm.2019.107443","type":"journal-article","created":{"date-parts":[[2019,8,27]],"date-time":"2019-08-27T12:10:24Z","timestamp":1566907824000},"page":"107443","update-policy":"https:\/\/doi.org\/10.1016\/elsevier_cm_policy","source":"Crossref","is-referenced-by-count":10,"special_numbering":"C","title":["Complexation of methotrexate via ligand diffusion molecular dynamic simulations under neutral, basic, and acidic conditions"],"prefix":"10.1016","volume":"93","author":[{"given":"Martiniano","family":"Bello","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Rolando Alberto","family":"Rodr\u00edguez-Fonseca","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"78","reference":[{"key":"10.1016\/j.jmgm.2019.107443_bib1","doi-asserted-by":"crossref","first-page":"1167","DOI":"10.2967\/jnumed.109.068981","volume":"51","author":"Zhang","year":"2010","journal-title":"J.\u00a0Nucl. Med."},{"key":"10.1016\/j.jmgm.2019.107443_bib2","doi-asserted-by":"crossref","first-page":"74","DOI":"10.1016\/j.semcancer.2017.03.001","volume":"43","author":"Huber","year":"2017","journal-title":"Semin. Cancer Biol."},{"key":"10.1016\/j.jmgm.2019.107443_bib3","series-title":"Dendrimers Molecules: Concepts, Syntheses, Applications","author":"Newkome","year":"2001"},{"key":"10.1016\/j.jmgm.2019.107443_bib4","first-page":"117","volume":"17","author":"Tomalia","year":"1985","journal-title":"J.\u00a0Prog. Polym. Sci."},{"key":"10.1016\/j.jmgm.2019.107443_bib5","doi-asserted-by":"crossref","first-page":"138","DOI":"10.1002\/anie.199001381","volume":"29","author":"Tomalia","year":"1990","journal-title":"Angew. Chem., Int. Ed. Engl."},{"key":"10.1016\/j.jmgm.2019.107443_bib6","doi-asserted-by":"crossref","first-page":"4370","DOI":"10.1021\/jp211515g","volume":"116","author":"Vishal","year":"2012","journal-title":"J.\u00a0Phys. Chem. B"},{"key":"10.1016\/j.jmgm.2019.107443_bib7","doi-asserted-by":"crossref","first-page":"3728","DOI":"10.1002\/app.35371","volume":"124","author":"Chen","year":"2012","journal-title":"J.\u00a0Appl. Polym. Sci."},{"key":"10.1016\/j.jmgm.2019.107443_bib8","doi-asserted-by":"crossref","first-page":"235","DOI":"10.1016\/S1056-8719(00)00107-6","volume":"44","author":"Lipinski","year":"2000","journal-title":"J.\u00a0Pharmacol. Toxicol. Methods"},{"issue":"4","key":"10.1016\/j.jmgm.2019.107443_bib9","doi-asserted-by":"crossref","first-page":"489","DOI":"10.1002\/pi.2230","volume":"56","author":"Crampton","year":"2007","journal-title":"Polym. Int."},{"issue":"2","key":"10.1016\/j.jmgm.2019.107443_bib10","doi-asserted-by":"crossref","first-page":"108","DOI":"10.1016\/j.jconrel.2012.07.010","volume":"164","author":"Kwon","year":"2012","journal-title":"J.\u00a0Control. Release"},{"key":"10.1016\/j.jmgm.2019.107443_bib11","doi-asserted-by":"crossref","first-page":"1370","DOI":"10.1002\/art.20278","volume":"50","author":"Kremer","year":"2004","journal-title":"Arthritis Rheum."},{"key":"10.1016\/j.jmgm.2019.107443_bib12","doi-asserted-by":"crossref","first-page":"203","DOI":"10.1016\/j.jgyn.2014.12.011","volume":"44","author":"Lagarce","year":"2015","journal-title":"J.\u00a0Gynecol. Obstet. Biol. Reprod."},{"issue":"5","key":"10.1016\/j.jmgm.2019.107443_bib13","volume":"13","author":"Lim","year":"2018","journal-title":"PLoS One"},{"key":"10.1016\/j.jmgm.2019.107443_bib14","doi-asserted-by":"crossref","first-page":"1911","DOI":"10.1002\/cncr.23654","volume":"113","author":"Cognetti","year":"2008","journal-title":"Cancer"},{"key":"10.1016\/j.jmgm.2019.107443_bib15","doi-asserted-by":"crossref","first-page":"1624","DOI":"10.1182\/blood-2003-12-4428","volume":"104","author":"Thomas","year":"2004","journal-title":"Blood"},{"key":"10.1016\/j.jmgm.2019.107443_bib16","doi-asserted-by":"crossref","first-page":"605","DOI":"10.1002\/macp.201500342","volume":"217","author":"Barraza","year":"2016","journal-title":"Macromol. Chem. Phys."},{"key":"10.1016\/j.jmgm.2019.107443_bib17","doi-asserted-by":"crossref","first-page":"389","DOI":"10.3109\/10611860903494203","volume":"18","author":"Jiang","year":"2010","journal-title":"J.\u00a0Drug Target."},{"key":"10.1016\/j.jmgm.2019.107443_bib18","doi-asserted-by":"crossref","first-page":"1985","DOI":"10.2147\/IJN.S125521","volume":"12","author":"M\u00e1rquez-Miranda","year":"2017","journal-title":"Int. J. Nanomed."},{"key":"10.1016\/j.jmgm.2019.107443_bib19","doi-asserted-by":"crossref","first-page":"330","DOI":"10.1016\/j.jmgm.2017.07.017","volume":"76","author":"Mart\u00ednez-Mu\u00f1oz","year":"2017","journal-title":"J.\u00a0Mol. Graph. Model."},{"issue":"21","key":"10.1016\/j.jmgm.2019.107443_bib20","doi-asserted-by":"crossref","first-page":"3048","DOI":"10.2174\/1381612823666170228142429","volume":"23","author":"Bello","year":"2017","journal-title":"Curr. Pharmaceut. Des."},{"issue":"25","key":"10.1016\/j.jmgm.2019.107443_bib21","doi-asserted-by":"crossref","first-page":"5732","DOI":"10.1021\/acs.jpcb.6b00533","volume":"120","author":"De Luca","year":"2016","journal-title":"J.\u00a0Phys. Chem. B"},{"issue":"2\u20133","key":"10.1016\/j.jmgm.2019.107443_bib22","doi-asserted-by":"crossref","first-page":"126","DOI":"10.1016\/j.bpc.2011.06.003","volume":"158","author":"Ouyang","year":"2011","journal-title":"Biophys. Chem."},{"issue":"28","key":"10.1016\/j.jmgm.2019.107443_bib23","doi-asserted-by":"crossref","first-page":"9231","DOI":"10.1021\/jp911913c","volume":"114","author":"Ouyang","year":"2010","journal-title":"J.\u00a0Phys. Chem. B"},{"issue":"28","key":"10.1016\/j.jmgm.2019.107443_bib24","doi-asserted-by":"crossref","first-page":"9220","DOI":"10.1021\/jp911906e","volume":"114","author":"Ouyang","year":"2010","journal-title":"J.\u00a0Phys. Chem. B"},{"key":"10.1016\/j.jmgm.2019.107443_bib25","doi-asserted-by":"crossref","first-page":"1243","DOI":"10.1016\/j.febslet.2007.02.033","volume":"581","author":"Tsfadia","year":"2007","journal-title":"FEBS Lett."},{"key":"10.1016\/j.jmgm.2019.107443_bib26","doi-asserted-by":"crossref","first-page":"4275","DOI":"10.1021\/bi048236t","volume":"44","author":"Friedman","year":"2005","journal-title":"Biochemistry"},{"key":"10.1016\/j.jmgm.2019.107443_bib27","doi-asserted-by":"crossref","first-page":"1535","DOI":"10.1529\/biophysj.105.071571","volume":"90","author":"Friedman","year":"2006","journal-title":"Biophys. J."},{"key":"10.1016\/j.jmgm.2019.107443_bib28","doi-asserted-by":"crossref","first-page":"287","DOI":"10.2174\/157340906778226454","volume":"2","author":"Wang","year":"2006","journal-title":"Curr. Comput. Aided Drug Des."},{"key":"10.1016\/j.jmgm.2019.107443_bib29","doi-asserted-by":"crossref","first-page":"211","DOI":"10.1146\/annurev.biophys.30.1.211","volume":"30","author":"Wang","year":"2001","journal-title":"Annu. Rev. Biophys. Bioeng."},{"key":"10.1016\/j.jmgm.2019.107443_bib30","doi-asserted-by":"crossref","first-page":"889","DOI":"10.1021\/ar000033j","volume":"33","author":"Kollman","year":"2000","journal-title":"Accounts Chem. Res."},{"issue":"7","key":"10.1016\/j.jmgm.2019.107443_bib31","doi-asserted-by":"crossref","first-page":"744","DOI":"10.1002\/bip.22454","volume":"101","author":"Bello","year":"2017","journal-title":"Biopolymers"},{"key":"10.1016\/j.jmgm.2019.107443_bib32","unstructured":"M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, H. Nakatsuji, Gaussian 09, Revision D. 01. 2009, Wallingford CT."},{"key":"10.1016\/j.jmgm.2019.107443_bib33","doi-asserted-by":"crossref","first-page":"1668","DOI":"10.1002\/jcc.20290","volume":"26","author":"Case","year":"2005","journal-title":"J.\u00a0Comput. Chem."},{"key":"10.1016\/j.jmgm.2019.107443_bib34","doi-asserted-by":"crossref","first-page":"1997","DOI":"10.1002\/jcc.23031","article-title":"Dendrimer Building toolkit:model building and characterization of various dendrimer architectures","volume":"33","author":"Maingi","year":"2012","journal-title":"J.\u00a0Comput. Chem."},{"key":"10.1016\/j.jmgm.2019.107443_bib35","doi-asserted-by":"crossref","first-page":"1999","DOI":"10.1002\/jcc.10349","volume":"24","author":"Duan","year":"2003","journal-title":"J.\u00a0Comput. Chem."},{"key":"10.1016\/j.jmgm.2019.107443_bib36","doi-asserted-by":"crossref","first-page":"1157","DOI":"10.1002\/jcc.20035","volume":"15","author":"Wang","year":"2004","journal-title":"J.\u00a0Comput. Chem."},{"key":"10.1016\/j.jmgm.2019.107443_bib37","series-title":"LOGKOW Databank. Sangster Res. Lab.","author":"Sangster","year":"1994"},{"key":"10.1016\/j.jmgm.2019.107443_bib38","doi-asserted-by":"crossref","first-page":"926","DOI":"10.1063\/1.445869","volume":"79","author":"Jorgensen","year":"1983","journal-title":"J.\u00a0Chem. Phys."},{"key":"10.1016\/j.jmgm.2019.107443_bib39","doi-asserted-by":"crossref","first-page":"1311","DOI":"10.1080\/00268977700102571","volume":"34","author":"Van Gunsteren","year":"1977","journal-title":"Mol. Phys."},{"key":"10.1016\/j.jmgm.2019.107443_bib40","first-page":"10089","volume":"98","author":"Darden","year":"1993","journal-title":"J.\u00a0Comput. Chem."},{"key":"10.1016\/j.jmgm.2019.107443_bib41","doi-asserted-by":"crossref","first-page":"3684","DOI":"10.1063\/1.448118","volume":"81","author":"Berendsen","year":"1984","journal-title":"J.\u00a0Chem. Phys."},{"key":"10.1016\/j.jmgm.2019.107443_bib42","doi-asserted-by":"crossref","first-page":"3314","DOI":"10.1021\/ct300418h","volume":"8","author":"Miller","year":"2012","journal-title":"J.\u00a0Chem. Theory Comput."},{"key":"10.1016\/j.jmgm.2019.107443_bib43","doi-asserted-by":"crossref","first-page":"2785","DOI":"10.1002\/jcc.21256","volume":"30","author":"Morris","year":"2009","journal-title":"J.\u00a0Comput. Chem."},{"key":"10.1016\/j.jmgm.2019.107443_bib44","series-title":"1010 Sherbooke St. West, Suite #910","author":"Molecular Operating Environment C.C.G.I. (MOE)","year":"2014"},{"issue":"7","key":"10.1016\/j.jmgm.2019.107443_bib45","doi-asserted-by":"crossref","first-page":"1757","DOI":"10.1021\/ci3001277","article-title":"ZINC: a free tool to discover chemistry for biology","volume":"52","author":"Irwin","year":"2012","journal-title":"J.\u00a0Chem. Inf. Model."},{"key":"10.1016\/j.jmgm.2019.107443_bib46","doi-asserted-by":"crossref","first-page":"4014","DOI":"10.1021\/jp056148s","volume":"110","author":"Lee","year":"2006","journal-title":"J.\u00a0Phys. Chem. B"},{"key":"10.1016\/j.jmgm.2019.107443_bib47","doi-asserted-by":"crossref","first-page":"2798","DOI":"10.1021\/ja8100227","volume":"131","author":"Liu","year":"2009","journal-title":"J.\u00a0Am. Chem. Soc."},{"key":"10.1016\/j.jmgm.2019.107443_bib48","doi-asserted-by":"crossref","first-page":"34","DOI":"10.1016\/j.jmgm.2015.05.012","volume":"60","author":"Bellini","year":"2015","journal-title":"J.\u00a0Mol. Graph. Model."},{"key":"10.1016\/j.jmgm.2019.107443_bib49","doi-asserted-by":"crossref","first-page":"214901","DOI":"10.1063\/1.3266512","volume":"131","author":"Maiti","year":"2009","journal-title":"J.\u00a0Chem. Phys."},{"key":"10.1016\/j.jmgm.2019.107443_bib50","doi-asserted-by":"crossref","first-page":"4370","DOI":"10.1021\/jp211515g","volume":"116","author":"Maingi","year":"2012","journal-title":"J.\u00a0Phys. Chem. B"},{"key":"10.1016\/j.jmgm.2019.107443_bib51","doi-asserted-by":"crossref","first-page":"7232","DOI":"10.1021\/ma9901240","volume":"32","author":"Topp","year":"1999","journal-title":"Macromolecules"},{"key":"10.1016\/j.jmgm.2019.107443_bib52","doi-asserted-by":"crossref","first-page":"2913","DOI":"10.1002\/(SICI)1099-0488(199712)35:17<2913::AID-POLB14>3.0.CO;2-A","volume":"35","author":"Prosa","year":"1997","journal-title":"Polym. Sci."},{"key":"10.1016\/j.jmgm.2019.107443_bib53","doi-asserted-by":"crossref","first-page":"1443","DOI":"10.1007\/s11224-014-0424-4","volume":"25","author":"Barra","year":"2014","journal-title":"Struct. Chem."},{"issue":"3","key":"10.1016\/j.jmgm.2019.107443_bib54","doi-asserted-by":"crossref","first-page":"979","DOI":"10.1021\/ma049168l","volume":"38","author":"Maiti","year":"2005","journal-title":"Macromolecules"},{"issue":"6","key":"10.1016\/j.jmgm.2019.107443_bib55","doi-asserted-by":"crossref","first-page":"1419","DOI":"10.3390\/molecules23061419","volume":"23","author":"Shadrack","year":"2018","journal-title":"Molecules"}],"container-title":["Journal of Molecular Graphics and Modelling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S1093326319304565?httpAccept=text\/xml","content-type":"text\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S1093326319304565?httpAccept=text\/plain","content-type":"text\/plain","content-version":"vor","intended-application":"text-mining"}],"deposited":{"date-parts":[[2026,5,12]],"date-time":"2026-05-12T12:43:00Z","timestamp":1778589780000},"score":1,"resource":{"primary":{"URL":"https:\/\/linkinghub.elsevier.com\/retrieve\/pii\/S1093326319304565"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2019,12]]},"references-count":55,"alternative-id":["S1093326319304565"],"URL":"https:\/\/doi.org\/10.1016\/j.jmgm.2019.107443","relation":{},"ISSN":["1093-3263"],"issn-type":[{"value":"1093-3263","type":"print"}],"subject":[],"published":{"date-parts":[[2019,12]]},"assertion":[{"value":"Elsevier","name":"publisher","label":"This article is maintained by"},{"value":"Complexation of methotrexate via ligand diffusion molecular dynamic simulations under neutral, basic, and acidic conditions","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.2019.107443","name":"articlelink","label":"CrossRef DOI link to publisher maintained version"},{"value":"article","name":"content_type","label":"Content Type"},{"value":"\u00a9 2019 Elsevier Inc. All rights reserved.","name":"copyright","label":"Copyright"}],"article-number":"107443"}}