{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,10,4]],"date-time":"2025-10-04T18:29:23Z","timestamp":1759602563470,"version":"3.37.3"},"reference-count":49,"publisher":"American Chemical Society (ACS)","issue":"2","license":[{"start":{"date-parts":[[2019,1,4]],"date-time":"2019-01-04T00:00:00Z","timestamp":1546560000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2019,1,4]],"date-time":"2019-01-04T00:00:00Z","timestamp":1546560000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2019,1,4]],"date-time":"2019-01-04T00:00:00Z","timestamp":1546560000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"funder":[{"DOI":"10.13039\/100000165","name":"Division of Chemistry","doi-asserted-by":"publisher","award":["CHE-1506206"],"award-info":[{"award-number":["CHE-1506206"]}],"id":[{"id":"10.13039\/100000165","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100002923","name":"Consejo Nacional de Investigaciones Cient?ficas y T?cnicas","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100002923","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100000057","name":"National Institute of General Medical Sciences","doi-asserted-by":"publisher","award":["R01GM094469"],"award-info":[{"award-number":["R01GM094469"]}],"id":[{"id":"10.13039\/100000057","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2019,2,25]]},"DOI":"10.1021\/acs.jcim.8b00675","type":"journal-article","created":{"date-parts":[[2019,1,4]],"date-time":"2019-01-04T16:04:52Z","timestamp":1546617892000},"page":"809-817","source":"Crossref","is-referenced-by-count":4,"title":["Molecular Dynamics Simulations of Substrate Release from <i>Trypanosoma cruzi<\/i> UDP-Galactopyranose Mutase"],"prefix":"10.1021","volume":"59","author":[{"given":"Rodrigo","family":"Cossio-P\u00e9rez","sequence":"first","affiliation":[{"name":"Departamento de Ciencia y Tecnolog\u00eda, Universidad Nacional de Quilmes, CONICET, Bernal, Buenos Aires B1876BXD, Argentina"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Gustavo","family":"Pierdominici-Sottile","sequence":"additional","affiliation":[{"name":"Departamento de Ciencia y Tecnolog\u00eda, Universidad Nacional de Quilmes, CONICET, Bernal, Buenos Aires B1876BXD, Argentina"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1494-5382","authenticated-orcid":true,"given":"Pablo","family":"Sobrado","sequence":"additional","affiliation":[{"name":"Department of Biochemistry, Virginia Tech, Blacksburg, Virginia 24060, United States"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0761-0253","authenticated-orcid":true,"given":"Juliana","family":"Palma","sequence":"additional","affiliation":[{"name":"Departamento de Ciencia y Tecnolog\u00eda, Universidad Nacional de Quilmes, CONICET, Bernal, Buenos Aires B1876BXD, Argentina"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"316","published-online":{"date-parts":[[2019,1,4]]},"reference":[{"key":"ref1\/cit1","unstructured":"World Heath Organization - Chagas disease (American Trypanosomiasis). http:\/\/www.who.int\/chagas\/en\/ (accessed Dec 2018)."},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.0711014105"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1016\/j.molbiopara.2014.01.002"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1006\/bbrc.2001.6189"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.2741\/2961"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1111\/j.1432-1033.1989.tb14847.x"},{"issue":"13","key":"ref7\/cit7","first-page":"83","volume":"45","author":"Bertini S.","year":"2003","journal-title":"Rev. Inst. Med. Trop. Sao Paulo"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1016\/j.actatropica.2013.08.001"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.2174\/1874421401004010084"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1128\/CDLI.8.5.1031-1035.2001"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.4061\/2011\/415976"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1111\/j.1574-6976.2012.00333.x"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1016\/j.cbpa.2006.03.004"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.2174\/1381612811319140007"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1016\/j.abb.2013.09.017"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1128\/EC.4.6.1147-1154.2005"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1038\/nsmb772"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pone.0032918"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1021\/bi300498c"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1002\/pro.2332"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1021\/jp310952c"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pone.0109559"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1021\/bi501008z"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1107\/97809553602060000722"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1074\/jbc.M111.322974"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1002\/prot.21123"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.20035"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1021\/j100142a004"},{"key":"ref29\/cit29","unstructured":"Case, D. A.; Betz, R. M.; Cerutti, D. S.; Cheatham, T. E., III; Darden, T. A.; Duke, R. E.; Giese, T. J.; Gohlke, H.; Goetz, A. W.; Homeyer, N.; Izadi, S.; Janowski, P.; Kaus, J.; Kovalenko, A.; Lee, T. S.; LeGrand, S.; Li, P.; Lin, C.; Luchko, T.; Luo, R.; Madej, B.; Mermelstein, D.; Merz, K. M.; Monard, G.; Nguyen, H.; Nguyen, H. T.; Omelyan, I.; Onufriev, A.; Roe, D.\nR.; Roitberg, A.; Sagui, C.; Simmerling, C. L.; Botello-Smith, W. M.; Swails, J.; Walker, R. C.; Wang, J.; Wolf, R. M.; Wu, X.; Xiao, L.; Kollman, P. A. AMBER 16; University of California: San Francisco, 2016."},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1002\/wcms.66"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.540130812"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1021\/ct500719p"},{"key":"ref33\/cit33","unstructured":"Grossfield, A. An implementation of WHAM: the Weighted Histogram Analysis Method, version 2.0.9. http:\/\/membrane.urmc.rochester.edu\/content\/wham (accessed Jan 2017)."},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1021\/jp102971x"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1214\/aoms\/1177729694"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.21989"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1016\/0263-7855(96)00018-5"},{"key":"ref38\/cit38","doi-asserted-by":"crossref","first-page":"D158","DOI":"10.1093\/nar\/gkw1099","volume":"45","author":"Uniprot Consortium.","year":"2017","journal-title":"Nucleic Acids Res."},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.1186\/1471-2105-5-113"},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.1101\/gr.849004"},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1021\/acs.biochem.8b00323"},{"key":"ref42\/cit42","doi-asserted-by":"publisher","DOI":"10.1021\/ja00839a011"},{"key":"ref43\/cit43","unstructured":"Fushinobu, S. T. Cremer-Pople Parameter Calculator; 2006. http:\/\/enzyme13.bt.a.u-tokyo.ac.jp\/CP\/ (accessed Jan 2018)."},{"key":"ref44\/cit44","doi-asserted-by":"publisher","DOI":"10.1006\/jmbi.1998.1852"},{"key":"ref45\/cit45","doi-asserted-by":"publisher","DOI":"10.1007\/s00214-005-0066-0"},{"key":"ref46\/cit46","doi-asserted-by":"publisher","DOI":"10.1016\/j.jmb.2009.05.081"},{"key":"ref47\/cit47","doi-asserted-by":"publisher","DOI":"10.1074\/jbc.M111.327536"},{"key":"ref48\/cit48","doi-asserted-by":"publisher","DOI":"10.1021\/ct500381c"},{"key":"ref49\/cit49","doi-asserted-by":"publisher","DOI":"10.1021\/ja308188z"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.8b00675","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,4,17]],"date-time":"2023-04-17T21:25:34Z","timestamp":1681766734000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.8b00675"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2019,1,4]]},"references-count":49,"journal-issue":{"issue":"2","published-print":{"date-parts":[[2019,2,25]]}},"alternative-id":["10.1021\/acs.jcim.8b00675"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.8b00675","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"type":"print","value":"1549-9596"},{"type":"electronic","value":"1549-960X"}],"subject":[],"published":{"date-parts":[[2019,1,4]]}}}