{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,4,15]],"date-time":"2026-04-15T04:04:12Z","timestamp":1776225852826,"version":"3.50.1"},"reference-count":67,"publisher":"American Chemical Society (ACS)","issue":"20","license":[{"start":{"date-parts":[[2024,10,16]],"date-time":"2024-10-16T00:00:00Z","timestamp":1729036800000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100004035","name":"Jordan University of Science and Technology","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100004035","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2024,10,28]]},"DOI":"10.1021\/acs.jcim.4c01088","type":"journal-article","created":{"date-parts":[[2024,10,16]],"date-time":"2024-10-16T15:08:55Z","timestamp":1729091335000},"page":"8063-8073","source":"Crossref","is-referenced-by-count":4,"title":["Analysis of Glycan Recognition by Concanavalin A Using Absolute Binding Free Energy Calculations"],"prefix":"10.1021","volume":"64","author":[{"given":"Sondos","family":"Musleh","sequence":"first","affiliation":[{"name":"Division of Pharmacy and Optometry, The University of Manchester, Manchester M13 9PT, U.K."},{"name":"Department of Medicinal Chemistry and Pharmacognosy, Faculty of Pharmacy, Jordan University of Science and Technology, P.O. Box 3030, Irbid 22110, Jordan"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Irfan","family":"Alibay","sequence":"additional","affiliation":[{"name":"Open Free Energy, Open Molecular Software Foundation, Davis, California 95616, United States"},{"name":"Structural Bioinformatics and Computational Biochemistry, Department of Biochemistry, The University of Oxford, South Parks Road, Oxford OX1 3QU, U.K."}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5100-8836","authenticated-orcid":true,"given":"Philip C.","family":"Biggin","sequence":"additional","affiliation":[{"name":"Structural Bioinformatics and Computational Biochemistry, Department of Biochemistry, The University of Oxford, South Parks Road, Oxford OX1 3QU, U.K."}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8145-2345","authenticated-orcid":true,"given":"Richard A.","family":"Bryce","sequence":"additional","affiliation":[{"name":"Division of Pharmacy and Optometry, The University of Manchester, Manchester M13 9PT, U.K."}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"316","published-online":{"date-parts":[[2024,10,16]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1021\/cr940283b"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1016\/S0149-2918(01)80042-4"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.2174\/156802609787354333"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1007\/978-3-642-74694-9_6"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1093\/infdis\/165-Supplement_1-S156"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1038\/s41557-021-00758-3"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1021\/acscentsci.0c01056"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1093\/glycob\/cwn026"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1016\/S0006-3495(01)75793-1"},{"key":"ref10\/cit10","doi-asserted-by":"crossref","first-page":"431","DOI":"10.1007\/978-1-4939-2343-4_26","volume-title":"Glycoinformatics","author":"Hadden J. A.","year":"2015"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1134\/S0006297922010059"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.23081"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1021\/ja8039663"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.5b00159"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1021\/ja512751q"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.7b00564"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.0c00547"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1016\/j.jmb.2007.06.002"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1039\/D2CP00405D"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1039\/C5SC02678D"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.2c00796"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpcb.7b09841"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.1c00071"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1039\/C7RA06215J"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1021\/bi201481a"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1021\/bi00171a014"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1039\/a800429c"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1107\/S0907444994005287"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1006\/jmbi.2001.4806"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1074\/jbc.271.2.972"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1093\/glycob\/8.2.173"},{"key":"ref32\/cit32","volume-title":"Molecular Operating Environment (MOE)","author":"Chemical Computing Group ULC","year":"2020"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.20945"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.5b00935"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1093\/glycob\/cwz003"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.21886"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1093\/bioinformatics\/btx358"},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.1021\/ct200404z"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.1016\/j.softx.2015.06.001"},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.1063\/1.445869"},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.6b11467"},{"key":"ref42\/cit42","doi-asserted-by":"publisher","DOI":"10.1038\/s42004-022-00721-4"},{"key":"ref43\/cit43","doi-asserted-by":"publisher","DOI":"10.1016\/0009-2614(94)00397-1"},{"key":"ref44\/cit44","doi-asserted-by":"publisher","DOI":"10.1063\/1.3607597"},{"key":"ref45\/cit45","doi-asserted-by":"publisher","DOI":"10.1021\/jp0217839"},{"key":"ref46\/cit46","volume-title":"IAlibay\/MDRestraintsGenerator: v0.2.1, v0.2.1","author":"Alibay I.","year":"2022"},{"key":"ref47\/cit47","doi-asserted-by":"publisher","DOI":"10.1080\/08927028808080941"},{"key":"ref48\/cit48","doi-asserted-by":"publisher","DOI":"10.1021\/ct3000876"},{"key":"ref49\/cit49","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.540130805"},{"key":"ref50\/cit50","doi-asserted-by":"publisher","DOI":"10.1080\/07391102.2005.10531229"},{"key":"ref51\/cit51","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.0c00509"},{"key":"ref52\/cit52","doi-asserted-by":"publisher","DOI":"10.1063\/1.448118"},{"key":"ref53\/cit53","doi-asserted-by":"publisher","DOI":"10.1063\/1.328693"},{"key":"ref54\/cit54","doi-asserted-by":"publisher","DOI":"10.1080\/00268978300102851"},{"key":"ref55\/cit55","doi-asserted-by":"publisher","DOI":"10.1063\/1.2978177"},{"key":"ref56\/cit56","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-015-9840-9"},{"key":"ref57\/cit57","volume-title":"Discovery Studio Modeling Environment","author":"Biovia D. S.","year":"2015"},{"key":"ref58\/cit58","doi-asserted-by":"publisher","DOI":"10.1038\/s42004-023-01019-9"},{"key":"ref59\/cit59","doi-asserted-by":"publisher","DOI":"10.1021\/ct300400x"},{"key":"ref60\/cit60","doi-asserted-by":"publisher","DOI":"10.1002\/prot.22711"},{"key":"ref61\/cit61","doi-asserted-by":"publisher","DOI":"10.1021\/ct700032n"},{"key":"ref62\/cit62","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.5b00538"},{"key":"ref63\/cit63","unstructured":"Rizzi, A. Improving Efficiency and Scalability of Free Energy Calculations through Automatic Protocol Optimization. PhD thesis. Weill Medical College of Cornell University: 2020."},{"key":"ref64\/cit64","doi-asserted-by":"publisher","DOI":"10.1021\/ja051020+"},{"key":"ref65\/cit65","doi-asserted-by":"publisher","DOI":"10.1016\/j.bpj.2010.01.006"},{"key":"ref66\/cit66","doi-asserted-by":"publisher","DOI":"10.1146\/annurev.bi.65.070196.002301"},{"key":"ref67\/cit67","doi-asserted-by":"publisher","DOI":"10.1016\/j.ejmech.2019.05.049"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.4c01088","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.4c01088","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2024,10,28]],"date-time":"2024-10-28T04:10:04Z","timestamp":1730088604000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.4c01088"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2024,10,16]]},"references-count":67,"journal-issue":{"issue":"20","published-print":{"date-parts":[[2024,10,28]]}},"alternative-id":["10.1021\/acs.jcim.4c01088"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.4c01088","relation":{"has-preprint":[{"id-type":"doi","id":"10.26434\/chemrxiv-2024-51t11","asserted-by":"object"}]},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2024,10,16]]}}}