{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,6,28]],"date-time":"2026-06-28T11:47:20Z","timestamp":1782647240561,"version":"3.54.5"},"reference-count":78,"publisher":"American Chemical Society (ACS)","issue":"24","license":[{"start":{"date-parts":[[2024,10,8]],"date-time":"2024-10-08T00:00:00Z","timestamp":1728345600000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by-nc-nd\/4.0\/"}],"funder":[{"DOI":"10.13039\/100000165","name":"Division of Chemistry","doi-asserted-by":"publisher","award":["CHE-220072"],"award-info":[{"award-number":["CHE-220072"]}],"id":[{"id":"10.13039\/100000165","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100004184","name":"Northeastern University","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100004184","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100000146","name":"Division of Chemical, Bioengineering, Environmental, and Transport Systems","doi-asserted-by":"publisher","award":["2338401"],"award-info":[{"award-number":["2338401"]}],"id":[{"id":"10.13039\/100000146","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2024,12,23]]},"DOI":"10.1021\/acs.jcim.4c01361","type":"journal-article","created":{"date-parts":[[2024,10,8]],"date-time":"2024-10-08T20:59:03Z","timestamp":1728421143000},"page":"9459-9473","source":"Crossref","is-referenced-by-count":12,"title":["Comparative Assessment of Water Models in Protein\u2013Glycan Interaction: Insights from Alchemical Free Energy Calculations and Molecular Dynamics Simulations"],"prefix":"10.1021","volume":"64","author":[{"ORCID":"https:\/\/orcid.org\/0009-0002-3030-8009","authenticated-orcid":true,"given":"Deng","family":"Li","sequence":"first","affiliation":[{"name":"Department of Bioengineering, Northeastern University, Boston, Massachusetts 02120, United States"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1821-2725","authenticated-orcid":true,"given":"Mona S.","family":"Minkara","sequence":"additional","affiliation":[{"name":"Department of Bioengineering, Northeastern University, Boston, Massachusetts 02120, United States"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2024,10,8]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1016\/j.cbpa.2004.10.004"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1038\/ni.f.203"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1016\/j.sbi.2016.10.003"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1038\/nrmicro885"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1128\/IAI.73.12.7922-7931.2005"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1016\/0167-5699(94)90136-8"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1111\/j.1462-5822.2005.00506.x"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1016\/j.molimm.2004.07.014"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1016\/S0171-2985(98)80027-2"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1111\/j.1600-065X.2009.00789.x"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1172\/JCI117323"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.3389\/fimmu.2021.641360"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1099\/vir.0.80764-0"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1016\/j.molimm.2004.06.015"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.3389\/fcimb.2020.00309"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1021\/bi4010683"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1021\/acs.biochem.6b00048"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1021\/ja904052q"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1016\/S0006-3495(01)75793-1"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1021\/acscentsci.0c01056"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1016\/j.cell.2016.04.010"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1016\/j.chom.2020.08.004"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1016\/j.csbj.2022.08.045"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.1c00071"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1021\/jp400402b"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1021\/jp404478y"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1021\/jz501780a"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pone.0059761"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1021\/jp9113078"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1016\/j.ejmech.2019.05.049"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1021\/bi0101704"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1021\/bi0101695"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1006\/jmbi.1997.1314"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1016\/S0021-9258(19)42141-8"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1126\/science.276.5311.421"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1074\/jbc.M601749200"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1006\/bbrc.1994.2127"},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.1021\/jm030580l"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.1107\/S090744490605270X"},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.1016\/S0304-4165(02)00311-2"},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.3c01153"},{"key":"ref42\/cit42","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.9b00591"},{"key":"ref43\/cit43","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.20820"},{"key":"ref44\/cit44","doi-asserted-by":"publisher","DOI":"10.1063\/1.445869"},{"key":"ref45\/cit45","doi-asserted-by":"publisher","DOI":"10.1021\/j100308a038"},{"key":"ref46\/cit46","doi-asserted-by":"publisher","DOI":"10.1021\/jz500737m"},{"key":"ref47\/cit47","doi-asserted-by":"publisher","DOI":"10.1063\/1.1683075"},{"key":"ref48\/cit48","doi-asserted-by":"publisher","DOI":"10.1039\/B805531A"},{"key":"ref49\/cit49","doi-asserted-by":"publisher","DOI":"10.1063\/1.1562610"},{"key":"ref50\/cit50","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpcb.9b03149"},{"key":"ref51\/cit51","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpcb.9b11775"},{"key":"ref52\/cit52","doi-asserted-by":"publisher","DOI":"10.1063\/1.1667473"},{"key":"ref53\/cit53","doi-asserted-by":"publisher","DOI":"10.1021\/ct800573m"},{"key":"ref54\/cit54","doi-asserted-by":"publisher","DOI":"10.1016\/j.cplett.2003.12.039"},{"key":"ref55\/cit55","doi-asserted-by":"publisher","DOI":"10.1016\/0021-9991(77)90098-5"},{"key":"ref56\/cit56","volume-title":"Amber 2023","author":"Case D. A.","year":"2023"},{"key":"ref57\/cit57","doi-asserted-by":"publisher","DOI":"10.1038\/s41598-020-80769-1"},{"key":"ref58\/cit58","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.8b00027"},{"key":"ref59\/cit59","doi-asserted-by":"publisher","DOI":"10.1021\/jp0217839"},{"key":"ref60\/cit60","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.0c00613"},{"key":"ref61\/cit61","doi-asserted-by":"publisher","DOI":"10.1063\/1.2978177"},{"key":"ref62\/cit62","doi-asserted-by":"publisher","DOI":"10.1021\/ct400341p"},{"key":"ref63\/cit63","doi-asserted-by":"publisher","DOI":"10.1016\/0263-7855(96)00018-5"},{"key":"ref64\/cit64","unstructured":"Schr\u00f6dinger, L. New York, NY. Schr\u00f6dinger Release 2023-2: Maestro, 2023."},{"key":"ref65\/cit65","doi-asserted-by":"publisher","DOI":"10.1002\/qua.24481"},{"key":"ref66\/cit66","doi-asserted-by":"publisher","DOI":"10.1016\/j.sbi.2011.01.011"},{"key":"ref67\/cit67","doi-asserted-by":"publisher","DOI":"10.1002\/jmr.980"},{"key":"ref68\/cit68","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemrev.2c00060"},{"key":"ref69\/cit69","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpcb.8b03655"},{"key":"ref70\/cit70","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.1c01208"},{"key":"ref71\/cit71","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.0408037102"},{"key":"ref72\/cit72","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.2c01472"},{"key":"ref73\/cit73","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.4c00030"},{"key":"ref74\/cit74","doi-asserted-by":"publisher","DOI":"10.3389\/fmats.2023.1005781"},{"key":"ref75\/cit75","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.1c00951"},{"key":"ref76\/cit76","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.5b00864"},{"key":"ref77\/cit77","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.2c00954"},{"key":"ref78\/cit78","doi-asserted-by":"crossref","unstructured":"Boerner, T. J.; Deems, S.; Furlani, T. R.; Knuth, S. L.; Towns, J. ACCESS: Advancing Innovation: NSF\u2019s Advanced Cyberinfrastructure Coordination Ecosystem: Services & Support.  Practice and Experience in Advanced Research Computing: Portland, OR, USA, 2023.","DOI":"10.1145\/3569951.3597559"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.4c01361","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.4c01361","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2024,12,23]],"date-time":"2024-12-23T09:12:30Z","timestamp":1734945150000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.4c01361"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2024,10,8]]},"references-count":78,"journal-issue":{"issue":"24","published-print":{"date-parts":[[2024,12,23]]}},"alternative-id":["10.1021\/acs.jcim.4c01361"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.4c01361","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2024,10,8]]}}}