{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,2,26]],"date-time":"2026-02-26T17:35:47Z","timestamp":1772127347492,"version":"3.50.1"},"reference-count":89,"publisher":"American Chemical Society (ACS)","issue":"2","license":[{"start":{"date-parts":[[2021,12,30]],"date-time":"2021-12-30T00:00:00Z","timestamp":1640822400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2021,12,30]],"date-time":"2021-12-30T00:00:00Z","timestamp":1640822400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2021,12,30]],"date-time":"2021-12-30T00:00:00Z","timestamp":1640822400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"funder":[{"DOI":"10.13039\/100000060","name":"National Institute of Allergy and Infectious Diseases","doi-asserted-by":"publisher","award":["1R15AI119907-01"],"award-info":[{"award-number":["1R15AI119907-01"]}],"id":[{"id":"10.13039\/100000060","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100007249","name":"University of Minnesota","doi-asserted-by":"publisher","id":[{"id":"10.13039\/100007249","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2022,1,24]]},"DOI":"10.1021\/acs.jcim.1c00868","type":"journal-article","created":{"date-parts":[[2021,12,30]],"date-time":"2021-12-30T10:17:18Z","timestamp":1640859438000},"page":"324-339","source":"Crossref","is-referenced-by-count":13,"title":["Ligand-Induced Conformational and Dynamical Changes in a GT-B Glycosyltransferase: Molecular Dynamics Simulations of Heptosyltransferase I Complexes"],"prefix":"10.1021","volume":"62","author":[{"given":"Bakar A.","family":"Hassan","sequence":"first","affiliation":[{"name":"Department of Chemistry, Wesleyan University, Middletown, Connecticut 06459, United States"}]},{"given":"Jozafina","family":"Milicaj","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Wesleyan University, Middletown, Connecticut 06459, United States"}]},{"given":"Carlos Andres","family":"Ramirez-Mondragon","sequence":"additional","affiliation":[{"name":"Department of Integrative Biology and Physiology, Medical School, University of Minnesota, Minneapolis, Minnesota 55455, United States"},{"name":"Bioinformatics and Computational Biology Program, University of Minnesota, Minneapolis, Minnesota 55455, United States"}]},{"given":"Yuk Yin","family":"Sham","sequence":"additional","affiliation":[{"name":"Department of Integrative Biology and Physiology, Medical School, University of Minnesota, Minneapolis, Minnesota 55455, United States"},{"name":"Bioinformatics and Computational Biology Program, University of Minnesota, Minneapolis, Minnesota 55455, United States"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5598-640X","authenticated-orcid":true,"given":"Erika A.","family":"Taylor","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Wesleyan University, Middletown, Connecticut 06459, United States"}]}],"member":"316","published-online":{"date-parts":[[2021,12,30]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1007\/s11908-019-0657-x"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1016\/j.xpro.2020.100214"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1002\/anie.202011015"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1002\/cmdc.202000077"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1007\/s10719-016-9755-2"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1007\/128_2006_089"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1016\/j.cbpa.2010.01.013"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkt1178"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1016\/j.copbio.2011.04.013"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1093\/glycob\/cwj016"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1016\/j.sbi.2012.06.007"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1016\/bs.apcsb.2017.04.003"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1016\/j.cbpa.2009.07.018"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1042\/BST20150177"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1038\/nchembio.628"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1021\/acs.biochem.6b00472"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1016\/j.sbi.2014.08.012"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1016\/j.jmb.2006.07.057"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-017-00255-7"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1038\/nsmb.3060"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.0706421104"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1016\/j.str.2018.07.001"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-018-02880-2"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1111\/febs.12889"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1093\/protein\/gzw007"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1016\/j.str.2017.05.009"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1016\/j.carres.2003.12.024"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.0c00281"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1093\/glycob\/cww010"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pone.0081990"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1080\/07391102.2019.1624296"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1074\/jbc.273.5.2799"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1016\/S0021-9258(19)37042-5"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1046\/j.1432-1327.2000.01754.x"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1021\/bi201581b"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.1233577100"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1074\/jbc.M801017200"},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.1074\/jbc.M809804200"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.1021\/acs.biochem.6b00850"},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.1021\/acs.biochem.9b01005"},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1021\/bi400807r"},{"key":"ref42\/cit42","doi-asserted-by":"publisher","DOI":"10.3390\/ijms22094619"},{"key":"ref43\/cit43","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkw408"},{"key":"ref44\/cit44","doi-asserted-by":"publisher","DOI":"10.1093\/bioinformatics\/bth070"},{"key":"ref45\/cit45","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.20291"},{"key":"ref46\/cit46","doi-asserted-by":"publisher","DOI":"10.1093\/bioinformatics\/btt055"},{"key":"ref47\/cit47","doi-asserted-by":"publisher","DOI":"10.1002\/prot.21123"},{"key":"ref48\/cit48","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.10128"},{"key":"ref49\/cit49","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.20035"},{"key":"ref50\/cit50","doi-asserted-by":"publisher","DOI":"10.1063\/1.445869"},{"key":"ref51\/cit51","doi-asserted-by":"publisher","DOI":"10.1021\/ct100578z"},{"key":"ref52\/cit52","doi-asserted-by":"publisher","DOI":"10.1021\/ct200133y"},{"key":"ref53\/cit53","doi-asserted-by":"publisher","DOI":"10.1016\/0010-4655(95)00041-D"},{"key":"ref54\/cit54","doi-asserted-by":"publisher","DOI":"10.1186\/1756-0500-5-367"},{"key":"ref55\/cit55","doi-asserted-by":"publisher","DOI":"10.1021\/ct300418h"},{"key":"ref56\/cit56","unstructured":"Tresanco, M. S. V.; Valdes-Tresanco, M. E.; Valiente, P. A.; Fr\u00edas, E. M.\n                      gmx_MMPBSA\n                      . 2021."},{"key":"ref57\/cit57","doi-asserted-by":"publisher","DOI":"10.1002\/pro.3923"},{"key":"ref58\/cit58","doi-asserted-by":"crossref","first-page":"193","DOI":"10.1007\/978-1-62703-658-0_11","volume-title":"Protein Dynamics: Methods and Protocols","author":"David C. C.","year":"2014"},{"key":"ref59\/cit59","doi-asserted-by":"publisher","DOI":"10.1093\/bioinformatics\/bts546"},{"key":"ref60\/cit60","volume-title":"Dive Into Python 3","author":"Pilgrim M.","year":"2010"},{"key":"ref61\/cit61","doi-asserted-by":"crossref","first-page":"4673","DOI":"10.1093\/nar\/22.22.4673","volume":"22","author":"Thompson J. D.","year":"1994","journal-title":"Nucleic Acids Res."},{"key":"ref62\/cit62","doi-asserted-by":"publisher","DOI":"10.1063\/1.448118"},{"key":"ref63\/cit63","doi-asserted-by":"publisher","DOI":"10.1063\/1.2408420"},{"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":"10.1002\/(SICI)1096-987X(199709)18:12<1463::AID-JCC4>3.0.CO;2-H"},{"key":"ref67\/cit67","doi-asserted-by":"crossref","unstructured":"Bell, J. A.; Cao, Y.; Gunn, J. R.; Day, T.; Gallicchio, E.; Zhou, Z.; Levy, R.; Farid, R.\n                      PrimeX and the Schr\u00f6dinger computational chemistry suite of programs\n                      . In; 2012, 534\u2013538.","DOI":"10.1107\/97809553602060000864"},{"key":"ref68\/cit68","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pcbi.1003329"},{"key":"ref69\/cit69","doi-asserted-by":"publisher","DOI":"10.1021\/ar000033j"},{"key":"ref70\/cit70","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemrev.9b00055"},{"key":"ref71\/cit71","doi-asserted-by":"publisher","DOI":"10.3389\/fmolb.2017.00087"},{"key":"ref72\/cit72","doi-asserted-by":"publisher","DOI":"10.1517\/17460441.2015.1032936"},{"key":"ref73\/cit73","doi-asserted-by":"publisher","DOI":"10.1016\/j.str.2005.02.002"},{"key":"ref74\/cit74","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.6b02682"},{"key":"ref75\/cit75","doi-asserted-by":"publisher","DOI":"10.1142\/9781860949920_0019"},{"key":"ref76\/cit76","doi-asserted-by":"publisher","DOI":"10.1002\/prot.1106"},{"key":"ref77\/cit77","doi-asserted-by":"publisher","DOI":"10.1021\/acs.orglett.1c00048"},{"key":"ref78\/cit78","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.23804"},{"key":"ref79\/cit79","doi-asserted-by":"publisher","DOI":"10.1039\/c9sc03754c"},{"key":"ref80\/cit80","doi-asserted-by":"publisher","DOI":"10.1021\/ct300220p"},{"key":"ref81\/cit81","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.91.140601"},{"key":"ref82\/cit82","doi-asserted-by":"publisher","DOI":"10.1023\/A:1023208217925"},{"key":"ref83\/cit83","doi-asserted-by":"publisher","DOI":"10.1021\/bi00514a028"},{"key":"ref84\/cit84","doi-asserted-by":"publisher","DOI":"10.1021\/jp963412w"},{"key":"ref85\/cit85","doi-asserted-by":"publisher","DOI":"10.1016\/j.jmb.2009.03.039"},{"key":"ref86\/cit86","doi-asserted-by":"publisher","DOI":"10.1021\/ar9600087"},{"key":"ref87\/cit87","doi-asserted-by":"publisher","DOI":"10.1002\/(SICI)1097-0134(19980201)30:2<144::AID-PROT4>3.0.CO;2-N"},{"key":"ref88\/cit88","doi-asserted-by":"publisher","DOI":"10.1016\/S1093-3263(02)00140-7"},{"key":"ref89\/cit89","doi-asserted-by":"publisher","DOI":"10.1016\/j.bmcl.2018.01.040"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.1c00868","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,4,26]],"date-time":"2023-04-26T20:20:23Z","timestamp":1682540423000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.1c00868"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2021,12,30]]},"references-count":89,"journal-issue":{"issue":"2","published-print":{"date-parts":[[2022,1,24]]}},"alternative-id":["10.1021\/acs.jcim.1c00868"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.1c00868","relation":{"has-preprint":[{"id-type":"doi","id":"10.1101\/2021.06.16.448588","asserted-by":"object"}]},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2021,12,30]]}}}