{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,1,8]],"date-time":"2026-01-08T21:55:43Z","timestamp":1767909343718,"version":"3.49.0"},"reference-count":47,"publisher":"American Chemical Society (ACS)","issue":"8","license":[{"start":{"date-parts":[[2023,4,7]],"date-time":"2023-04-07T00:00:00Z","timestamp":1680825600000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/100014440","name":"Ministerio de Ciencia, Innovaci?n y Universidades","doi-asserted-by":"publisher","award":["RTI2018-093310-B-I00"],"award-info":[{"award-number":["RTI2018-093310-B-I00"]}],"id":[{"id":"10.13039\/100014440","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2023,4,24]]},"DOI":"10.1021\/acs.jcim.3c00173","type":"journal-article","created":{"date-parts":[[2023,4,7]],"date-time":"2023-04-07T13:38:19Z","timestamp":1680874699000},"page":"2495-2504","source":"Crossref","is-referenced-by-count":3,"title":["Insights into the Binding Mode of Lipid A to the Anti-lipopolysaccharide Factor ALFPm3 from <i>Penaeus monodon<\/i>: An In Silico Study through MD Simulations"],"prefix":"10.1021","volume":"63","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-1571-057X","authenticated-orcid":true,"given":"Cristina","family":"Gonz\u00e1lez-Fern\u00e1ndez","sequence":"first","affiliation":[{"name":"Departamento de Ingenier\u00edas Qu\u00edmica y Biomolecular, Universidad de Cantabria, Avda. Los Castros, s\/n, 39005 Santander, Spain"}]},{"given":"Christoph","family":"\u00d6hlknecht","sequence":"additional","affiliation":[{"name":"Institute for Molecular Modeling and Simulation, BOKU-University of Natural Resources and Life Sciences, Muthgasse 18, 1190 Vienna, Austria"}]},{"given":"Matthias","family":"Diem","sequence":"additional","affiliation":[{"name":"Institute for Molecular Modeling and Simulation, BOKU-University of Natural Resources and Life Sciences, Muthgasse 18, 1190 Vienna, Austria"}]},{"given":"Yerko","family":"Escalona","sequence":"additional","affiliation":[{"name":"Institute for Molecular Modeling and Simulation, BOKU-University of Natural Resources and Life Sciences, Muthgasse 18, 1190 Vienna, Austria"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-8197-6547","authenticated-orcid":true,"given":"Eugenio","family":"Bringas","sequence":"additional","affiliation":[{"name":"Departamento de Ingenier\u00edas Qu\u00edmica y Biomolecular, Universidad de Cantabria, Avda. Los Castros, s\/n, 39005 Santander, Spain"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3007-6490","authenticated-orcid":true,"given":"Gabriel","family":"Moncali\u00e1n","sequence":"additional","affiliation":[{"name":"Departamento de Biolog\u00eda Molecular, Universidad de Cantabria and Instituto de Biomedicina y Biotecnolog\u00eda de Cantabria (IBBTEC), Universidad de Cantabria-CSIC, 39011 Santander, Spain"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4232-2556","authenticated-orcid":true,"given":"Chris","family":"Oostenbrink","sequence":"additional","affiliation":[{"name":"Institute for Molecular Modeling and Simulation, BOKU-University of Natural Resources and Life Sciences, Muthgasse 18, 1190 Vienna, Austria"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3257-4821","authenticated-orcid":true,"given":"Inmaculada","family":"Ortiz","sequence":"additional","affiliation":[{"name":"Departamento de Ingenier\u00edas Qu\u00edmica y Biomolecular, Universidad de Cantabria, Avda. Los Castros, s\/n, 39005 Santander, Spain"}]}],"member":"316","published-online":{"date-parts":[[2023,4,7]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1016\/j.bpj.2018.02.006"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1016\/j.bbamem.2006.05.017"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1021\/cb4003199"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1093\/femsre\/fuw007"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1128\/ecosalplus.esp-0001-2018"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.7b00271"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1128\/cmr.00077-17"},{"key":"ref8\/cit8","volume-title":"Bacterial Lipopolysaccharides. Structure, Chemical Synthesis, Biogenesis and Interactions with Host Cells","author":"KnirelValvano Y. A. M. A.","year":"2011"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpcb.0c03353"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1002\/prot.24223"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1016\/j.ijmm.2016.03.001"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1021\/acs.langmuir.9b03162"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pone.0008439"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1016\/j.bbamem.2017.07.010"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.3389\/fimmu.2013.00109"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.1218080110"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1016\/j.tim.2004.02.009"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.2174\/1568026043388079"},{"key":"ref19\/cit19","volume-title":"Clinical Management of Shock: The Science and Art of Psychological Restoration","author":"Mehta A.","year":"2019"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1016\/s0140-6736(18)30696-2"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.7b00717"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1002\/cmdc.201800505"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.1c00613"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1016\/j.csbj.2022.10.039"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1038\/nm.3640"},{"key":"ref26\/cit26","first-page":"207","volume-title":"Drug Delivery Systems","author":"G\u00f3mez-Pastora J.","year":"2017"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1016\/j.seppur.2020.117689"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1016\/s0165-022x(01)00228-7"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.5301\/ijao.5000304"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1080\/07388551.2019.1709797"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1002\/bip.21119"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pone.0067937"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1016\/j.dci.2008.03.008"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1002\/j.1460-2075.1993.tb06008.x"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1016\/s0969-2126(00)00143-x"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1126\/science.282.5397.2215"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1016\/s0300-9084(00)80004-8"},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.3389\/fimmu.2018.01888"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.3390\/molecules22071235"},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.1021\/acsinfecdis.8b00087"},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1038\/nature07830"},{"key":"ref42\/cit42","doi-asserted-by":"publisher","DOI":"10.1007\/s00018-004-4020-4"},{"key":"ref43\/cit43","doi-asserted-by":"publisher","DOI":"10.1016\/j.cpc.2011.12.014"},{"key":"ref44\/cit44","doi-asserted-by":"publisher","DOI":"10.1021\/ct300156h"},{"key":"ref45\/cit45","doi-asserted-by":"publisher","DOI":"10.1021\/ct300479h"},{"key":"ref46\/cit46","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.24733"},{"key":"ref47\/cit47","doi-asserted-by":"publisher","DOI":"10.1063\/1.1379764"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.3c00173","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.3c00173","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,4,24]],"date-time":"2023-04-24T08:33:10Z","timestamp":1682325190000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.3c00173"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2023,4,7]]},"references-count":47,"journal-issue":{"issue":"8","published-print":{"date-parts":[[2023,4,24]]}},"alternative-id":["10.1021\/acs.jcim.3c00173"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.3c00173","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2023,4,7]]}}}