{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,1,19]],"date-time":"2026-01-19T01:41:20Z","timestamp":1768786880218,"version":"3.49.0"},"reference-count":41,"publisher":"American Chemical Society (ACS)","issue":"12","license":[{"start":{"date-parts":[[2022,6,7]],"date-time":"2022-06-07T00:00:00Z","timestamp":1654560000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2022,6,7]],"date-time":"2022-06-07T00:00:00Z","timestamp":1654560000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2022,6,7]],"date-time":"2022-06-07T00:00:00Z","timestamp":1654560000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"funder":[{"DOI":"10.13039\/501100007868","name":"Universidad Nacional de R??o Cuarto","doi-asserted-by":"publisher","award":["RCS 161\/16"],"award-info":[{"award-number":["RCS 161\/16"]}],"id":[{"id":"10.13039\/501100007868","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100002923","name":"Consejo Nacional de Investigaciones Cient??ficas y T??cnicas","doi-asserted-by":"publisher","award":["P.I.P. 2014-2016 N 112-201301-00229"],"award-info":[{"award-number":["P.I.P. 2014-2016 N 112-201301-00229"]}],"id":[{"id":"10.13039\/501100002923","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100009068","name":"Consejo Nacional de Innovaci??n, Ciencia y Tecnolog??a","doi-asserted-by":"publisher","award":["FONDECYT\/INACH\/POSTDOCTORADO No. 3170107"],"award-info":[{"award-number":["FONDECYT\/INACH\/POSTDOCTORADO No. 3170107"]}],"id":[{"id":"10.13039\/501100009068","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100002850","name":"Fondo Nacional de Desarrollo Cient??fico y Tecnol??gico","doi-asserted-by":"publisher","award":["11201049"],"award-info":[{"award-number":["11201049"]}],"id":[{"id":"10.13039\/501100002850","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100002850","name":"Fondo Nacional de Desarrollo Cient??fico y Tecnol??gico","doi-asserted-by":"publisher","award":["11220444"],"award-info":[{"award-number":["11220444"]}],"id":[{"id":"10.13039\/501100002850","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100002850","name":"Fondo Nacional de Desarrollo Cient??fico y Tecnol??gico","doi-asserted-by":"publisher","award":["1211143"],"award-info":[{"award-number":["1211143"]}],"id":[{"id":"10.13039\/501100002850","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100002850","name":"Fondo Nacional de Desarrollo Cient??fico y Tecnol??gico","doi-asserted-by":"publisher","award":["1220110"],"award-info":[{"award-number":["1220110"]}],"id":[{"id":"10.13039\/501100002850","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100002850","name":"Fondo Nacional de Desarrollo Cient??fico y Tecnol??gico","doi-asserted-by":"publisher","award":["3170107"],"award-info":[{"award-number":["3170107"]}],"id":[{"id":"10.13039\/501100002850","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100020884","name":"Agencia Nacional de Investigaci??n y Desarrollo","doi-asserted-by":"publisher","award":["MiNICAD - Iniciativa Milenio"],"award-info":[{"award-number":["MiNICAD - Iniciativa Milenio"]}],"id":[{"id":"10.13039\/501100020884","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2022,6,27]]},"DOI":"10.1021\/acs.jcim.2c00059","type":"journal-article","created":{"date-parts":[[2022,6,7]],"date-time":"2022-06-07T14:46:35Z","timestamp":1654613195000},"page":"3067-3078","source":"Crossref","is-referenced-by-count":4,"title":["Structural Insights into the Inhibition Site in the Phosphorylcholine Phosphatase Enzyme of <i>Pseudomonas aeruginosa<\/i>"],"prefix":"10.1021","volume":"62","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-2136-2305","authenticated-orcid":true,"given":"Daniel","family":"Bustos","sequence":"first","affiliation":[{"name":"Centro de Investigaci\u00f3n de Estudios Avanzados del Maule (CIEAM), Vicerrector\u00eda de Investigaci\u00f3n y Postgrado, Universidad Cat\u00f3lica del Maule, Talca 3460000, Chile"},{"name":"Laboratorio de Bioinform\u00e1tica y Qu\u00edmica Computacional, Departamento de Medicina Traslacional, Facultad de Medicina, Universidad Cat\u00f3lica del Maule, Talca 3480094, Chile"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9231-7552","authenticated-orcid":true,"given":"Erix W.","family":"Hern\u00e1ndez-Rodr\u00edguez","sequence":"additional","affiliation":[{"name":"Laboratorio de Bioinform\u00e1tica y Qu\u00edmica Computacional, Departamento de Medicina Traslacional, Facultad de Medicina, Universidad Cat\u00f3lica del Maule, Talca 3480094, Chile"},{"name":"Escuela de Qu\u00edmica y Farmacia, Facultad de Medicina, Universidad Cat\u00f3lica del Maule, Talca 3460000, Chile"}]},{"given":"Horacio","family":"Poblete","sequence":"additional","affiliation":[{"name":"Center for Bioinformatics, Simulation and Modeling (CBSM), Faculty of Engineering, Universidad de Talca, 1 Poniente 1141, Talca 3465548, Chile"},{"name":"Millennium Nucleus of Ion Channel-Associated Diseases (MiNICAD), Universidad de Talca, Talca 3465548, Chile"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9624-7849","authenticated-orcid":true,"given":"Jans","family":"Alzate-Morales","sequence":"additional","affiliation":[{"name":"Center for Bioinformatics, Simulation and Modeling (CBSM), Faculty of Engineering, Universidad de Talca, 1 Poniente 1141, Talca 3465548, Chile"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9523-6643","authenticated-orcid":true,"given":"Cecilia","family":"Challier","sequence":"additional","affiliation":[{"name":"Instituto para el Desarrollo Agroindustrial y de la Salud (IDAS), CONICET, Departamento de Qu\u00edmica, Facultad de Ciencias Exactas, F\u00edsico-Qu\u00edmicas y Naturales, Universidad Nacional de R\u00edo Cuarto (UNRC), R\u00edo Cuarto X5804BYA, C\u00f3rdoba, Argentina"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5870-6370","authenticated-orcid":true,"given":"Cristhian","family":"Boetsch","sequence":"additional","affiliation":[{"name":"Instituto de Biotecnolog\u00eda Ambiental y Salud (INBIAS), CONICET, Departamento de Biolog\u00eda Molecular, Facultad de Ciencias Exactas, F\u00edsico-Qu\u00edmicas y Naturales, Universidad Nacional de R\u00edo Cuarto (UNRC), R\u00edo Cuarto X5804BYA, C\u00f3rdoba, Argentina"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1236-013X","authenticated-orcid":true,"given":"Ariela","family":"Vergara-Jaque","sequence":"additional","affiliation":[{"name":"Center for Bioinformatics, Simulation and Modeling (CBSM), Faculty of Engineering, Universidad de Talca, 1 Poniente 1141, Talca 3465548, Chile"},{"name":"Millennium Nucleus of Ion Channel-Associated Diseases (MiNICAD), Universidad de Talca, Talca 3465548, Chile"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3297-5585","authenticated-orcid":true,"given":"Paola","family":"Beassoni","sequence":"additional","affiliation":[{"name":"Instituto de Biotecnolog\u00eda Ambiental y Salud (INBIAS), CONICET, Departamento de Biolog\u00eda Molecular, Facultad de Ciencias Exactas, F\u00edsico-Qu\u00edmicas y Naturales, Universidad Nacional de R\u00edo Cuarto (UNRC), R\u00edo Cuarto X5804BYA, C\u00f3rdoba, Argentina"}]}],"member":"316","published-online":{"date-parts":[[2022,6,7]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1097\/01.ta.0000240175.18189.af"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1016\/j.jamcollsurg.2007.09.017"},{"key":"ref3\/cit3","first-page":"255","volume-title":"Communicating Current Research and Educational Topics and Trends in Applied Microbiology","author":"Lisa A.","year":"2007"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.4061\/2011\/561841"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1007\/bf01569049"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1007\/bf01570153"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1007\/bf00294525"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.4061\/2011\/918283"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1007\/s00284-006-0365-2"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1016\/j.bbapap.2008.08.014"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1007\/s00284-004-4499-9"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1016\/s0022-2836(02)00324-8"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1016\/j.jmb.2012.07.024"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1016\/j.bbapap.2011.04.003"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.21256"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1002\/(sici)1096-987x(19981115)19:14<1639::aid-jcc10>3.0.co;2-b"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1021\/jp973084f"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1063\/1.445869"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.20289"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1063\/1.470648"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1063\/1.470117"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1021\/jp102971x"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1063\/1.466707"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1016\/0263-7855(96)00018-5"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1016\/0021-9991(76)90078-4"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1103\/physreve.80.031111"},{"key":"ref27\/cit27","unstructured":"Maestro Schr\u00f6dinger Schr\u00f6dinger Release 2021-1; Maestro, Schr\u00f6dinger, LLC: New York, NY, 2021."},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1021\/ja00214a001"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.5b00864"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.181342398"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1002\/prot.10613"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1016\/s0006-3495(93)81293-1"},{"key":"ref33\/cit33","doi-asserted-by":"crossref","unstructured":"Bustos, D.; Palma, J. M.; Vidal, M.; Gonzalez, W.; Hernandez, E. W. Brief tutorial to evaluate molecular cavities in large conformational ensembles: A K2P channel study case.  2021 IEEE International Conference on Automation\/24th Congress of the Chilean Association of Automatic Control, ICA-ACCA 2021, 2021.","DOI":"10.1109\/ICAACCA51523.2021.9465239"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1146\/annurev.biophys.36.040306.132550"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1021\/ci0502855"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1042\/bj20040511"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1093\/protein\/gzg126"},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.1016\/j.bbapap.2005.06.009"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.1002\/bies.200900167"},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.1821447116"},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1039\/d0cb00171f"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.2c00059","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.2c00059","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,4,27]],"date-time":"2023-04-27T07:16:02Z","timestamp":1682579762000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.2c00059"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2022,6,7]]},"references-count":41,"journal-issue":{"issue":"12","published-print":{"date-parts":[[2022,6,27]]}},"alternative-id":["10.1021\/acs.jcim.2c00059"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.2c00059","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2022,6,7]]}}}