{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,5,20]],"date-time":"2026-05-20T10:16:53Z","timestamp":1779272213832,"version":"3.51.4"},"reference-count":100,"publisher":"American Chemical Society (ACS)","issue":"9","license":[{"start":{"date-parts":[[2021,9,1]],"date-time":"2021-09-01T00:00:00Z","timestamp":1630454400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2021,9,1]],"date-time":"2021-09-01T00:00:00Z","timestamp":1630454400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2021,9,1]],"date-time":"2021-09-01T00:00:00Z","timestamp":1630454400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"funder":[{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["21606016"],"award-info":[{"award-number":["21606016"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["21977013"],"award-info":[{"award-number":["21977013"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2021,9,27]]},"DOI":"10.1021\/acs.jcim.1c00723","type":"journal-article","created":{"date-parts":[[2021,9,1]],"date-time":"2021-09-01T12:12:30Z","timestamp":1630498350000},"page":"4613-4629","source":"Crossref","is-referenced-by-count":16,"title":["Rational Design of Nonbonded Point Charge Models for Highly Charged Metal Cations with Lennard-Jones 12-6 Potential"],"prefix":"10.1021","volume":"61","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-0941-5782","authenticated-orcid":true,"given":"Yongguang","family":"Zhang","sequence":"first","affiliation":[{"name":"Department of Biological Science and Engineering, School of Chemistry and Biological Engineering, University of Science and Technology Beijing, 100083 Beijing, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1100-9177","authenticated-orcid":true,"given":"Yang","family":"Jiang","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Pennsylvania State University, University Park, Pennsylvania 16802, United States"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6341-4671","authenticated-orcid":true,"given":"Yejie","family":"Qiu","sequence":"additional","affiliation":[{"name":"Department of Biological Science and Engineering, School of Chemistry and Biological Engineering, University of Science and Technology Beijing, 100083 Beijing, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2410-7078","authenticated-orcid":true,"given":"Haiyang","family":"Zhang","sequence":"additional","affiliation":[{"name":"Department of Biological Science and Engineering, School of Chemistry and Biological Engineering, University of Science and Technology Beijing, 100083 Beijing, China"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"316","published-online":{"date-parts":[[2021,9,1]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1021\/acscentsci.9b00642"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1039\/C9CP03750K"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkx989"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.1508902112"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1039\/C7CC09780H"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1002\/chem.202003761"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1021\/acs.accounts.0c00684"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1021\/acsbiomaterials.9b00461"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1016\/j.snb.2015.03.060"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1309\/LMF28S2GIMXNWHMM"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1039\/C7MT00116A"},{"key":"ref12\/cit12","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1007\/978-981-13-1370-7","volume-title":"Neurotoxicity of Aluminum","author":"Niu Q.","year":"2018"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1021\/acscatal.0c04882"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1039\/C9NJ05831A"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1021\/acs.inorgchem.0c02050"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1021\/cr010309g"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1016\/j.trechm.2019.05.012"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.3184\/003685005783238435"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1021\/cr300343c"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.6b12369"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1021\/acs.inorgchem.8b02700"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpcc.0c08904"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1002\/cphc.201701326"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1021\/ct100725a"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1021\/ct500918t"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.0c01390"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1021\/ct400146w"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1021\/ct400751u"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.0c00194"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1021\/jp505875v"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.0c01320"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1021\/ja00164a003"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1016\/0022-2836(92)90572-2"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1021\/jp501737x"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.5b00286"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.6b00223"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpcc.1c00759"},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpclett.5b01122"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpclett.7b02358"},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.0c01267"},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.26021"},{"key":"ref42\/cit42","doi-asserted-by":"publisher","DOI":"10.1063\/1.3060164"},{"key":"ref43\/cit43","doi-asserted-by":"publisher","DOI":"10.1021\/ct9005807"},{"key":"ref44\/cit44","doi-asserted-by":"publisher","DOI":"10.1039\/c0cp01971b"},{"key":"ref45\/cit45","doi-asserted-by":"publisher","DOI":"10.1021\/ja00046a032"},{"key":"ref46\/cit46","doi-asserted-by":"publisher","DOI":"10.1063\/5.0022060"},{"key":"ref47\/cit47","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.1c00426"},{"key":"ref48\/cit48","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.1c00580"},{"key":"ref49\/cit49","doi-asserted-by":"publisher","DOI":"10.1063\/1.445869"},{"key":"ref50\/cit50","doi-asserted-by":"publisher","DOI":"10.1063\/1.4960175"},{"key":"ref51\/cit51","doi-asserted-by":"publisher","DOI":"10.1021\/j100308a038"},{"key":"ref52\/cit52","doi-asserted-by":"publisher","DOI":"10.1021\/jp301100g"},{"key":"ref53\/cit53","doi-asserted-by":"publisher","DOI":"10.1021\/jz501780a"},{"key":"ref54\/cit54","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.1800690115"},{"key":"ref55\/cit55","doi-asserted-by":"publisher","DOI":"10.1063\/1.1683075"},{"key":"ref56\/cit56","doi-asserted-by":"publisher","DOI":"10.1063\/1.2121687"},{"key":"ref57\/cit57","doi-asserted-by":"publisher","DOI":"10.1021\/jp508971m"},{"key":"ref58\/cit58","doi-asserted-by":"publisher","DOI":"10.1021\/jz500737m"},{"key":"ref59\/cit59","doi-asserted-by":"publisher","DOI":"10.1039\/FT9918702995"},{"key":"ref60\/cit60","doi-asserted-by":"publisher","DOI":"10.1021\/cr00090a003"},{"key":"ref61\/cit61","doi-asserted-by":"publisher","DOI":"10.1107\/S0567739476001551"},{"key":"ref62\/cit62","volume-title":"Single-Ion Solvation: Experimental and Theoretical Approaches to Elusive Thermodynamic Quantities","author":"H\u00fcnenberger P.","year":"2011"},{"key":"ref63\/cit63","doi-asserted-by":"publisher","DOI":"10.1016\/j.softx.2015.06.001"},{"key":"ref64\/cit64","doi-asserted-by":"publisher","DOI":"10.1063\/1.464397"},{"key":"ref65\/cit65","doi-asserted-by":"publisher","DOI":"10.1063\/1.470117"},{"key":"ref66\/cit66","doi-asserted-by":"publisher","DOI":"10.1021\/ct400140n"},{"key":"ref67\/cit67","doi-asserted-by":"publisher","DOI":"10.1063\/1.2408420"},{"key":"ref68\/cit68","doi-asserted-by":"publisher","DOI":"10.1080\/00268978300102851"},{"key":"ref69\/cit69","doi-asserted-by":"publisher","DOI":"10.1063\/1.328693"},{"key":"ref70\/cit70","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.540130805"},{"key":"ref71\/cit71","doi-asserted-by":"publisher","DOI":"10.1002\/(SICI)1096-987X(199709)18:12<1463::AID-JCC4>3.0.CO;2-H"},{"key":"ref72\/cit72","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.8b00026"},{"key":"ref73\/cit73","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.1c00281"},{"key":"ref74\/cit74","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpcb.5b10809"},{"key":"ref75\/cit75","doi-asserted-by":"publisher","DOI":"10.1063\/1.1587119"},{"key":"ref76\/cit76","doi-asserted-by":"publisher","DOI":"10.1016\/0009-2614(94)00397-1"},{"key":"ref77\/cit77","doi-asserted-by":"publisher","DOI":"10.1016\/0021-9991(76)90078-4"},{"key":"ref78\/cit78","doi-asserted-by":"publisher","DOI":"10.1021\/jp056043p"},{"key":"ref79\/cit79","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpclett.7b01125"},{"key":"ref80\/cit80","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.7b00485"},{"key":"ref81\/cit81","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.23881"},{"key":"ref82\/cit82","doi-asserted-by":"publisher","DOI":"10.1021\/jp0477147"},{"key":"ref83\/cit83","doi-asserted-by":"publisher","DOI":"10.1021\/jz900079w"},{"key":"ref84\/cit84","doi-asserted-by":"publisher","DOI":"10.1021\/jp8001614"},{"key":"ref85\/cit85","doi-asserted-by":"publisher","DOI":"10.1006\/jcht.1999.0557"},{"key":"ref86\/cit86","doi-asserted-by":"publisher","DOI":"10.1021\/ja01274a036"},{"key":"ref87\/cit87","doi-asserted-by":"publisher","DOI":"10.1007\/BF02816331"},{"key":"ref88\/cit88","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.6b01059"},{"key":"ref89\/cit89","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.5b00255"},{"key":"ref90\/cit90","doi-asserted-by":"publisher","DOI":"10.1038\/nmeth.4067"},{"key":"ref91\/cit91","doi-asserted-by":"publisher","DOI":"10.1063\/1.472061"},{"key":"ref92\/cit92","doi-asserted-by":"publisher","DOI":"10.1021\/ja01060a002"},{"key":"ref93\/cit93","doi-asserted-by":"publisher","DOI":"10.1063\/1.4790861"},{"key":"ref94\/cit94","doi-asserted-by":"publisher","DOI":"10.1002\/wcms.1347"},{"key":"ref95\/cit95","doi-asserted-by":"publisher","DOI":"10.1063\/1.1421362"},{"key":"ref96\/cit96","doi-asserted-by":"publisher","DOI":"10.1063\/1.1607918"},{"key":"ref97\/cit97","doi-asserted-by":"publisher","DOI":"10.1002\/wcms.1560"},{"key":"ref98\/cit98","doi-asserted-by":"publisher","DOI":"10.1021\/es070702p"},{"key":"ref99\/cit99","doi-asserted-by":"publisher","DOI":"10.1063\/1.2201698"},{"key":"ref100\/cit100","doi-asserted-by":"publisher","DOI":"10.1039\/C7SC02138K"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.1c00723","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,4,17]],"date-time":"2023-04-17T21:06:57Z","timestamp":1681765617000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.1c00723"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2021,9,1]]},"references-count":100,"journal-issue":{"issue":"9","published-print":{"date-parts":[[2021,9,27]]}},"alternative-id":["10.1021\/acs.jcim.1c00723"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.1c00723","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2021,9,1]]}}}