{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,6,22]],"date-time":"2026-06-22T08:52:13Z","timestamp":1782118333871,"version":"3.54.5"},"reference-count":49,"publisher":"American Chemical Society (ACS)","issue":"12","license":[{"start":{"date-parts":[[2026,5,29]],"date-time":"2026-05-29T00:00:00Z","timestamp":1780012800000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/100018701","name":"HORIZON EUROPE Food, Bioeconomy, Natural Resources, Agriculture and Environment","doi-asserted-by":"publisher","award":["101060625"],"award-info":[{"award-number":["101060625"]}],"id":[{"id":"10.13039\/100018701","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100014440","name":"Ministerio de Ciencia, Innovaci?n y Universidades","doi-asserted-by":"publisher","award":["PDC2021-121534-I00"],"award-info":[{"award-number":["PDC2021-121534-I00"]}],"id":[{"id":"10.13039\/100014440","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100014440","name":"Ministerio de Ciencia, Innovaci?n y Universidades","doi-asserted-by":"publisher","award":["PID2019-106370RB-I00"],"award-info":[{"award-number":["PID2019-106370RB-I00"]}],"id":[{"id":"10.13039\/100014440","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100014440","name":"Ministerio de Ciencia, Innovaci?n y Universidades","doi-asserted-by":"publisher","award":["PID2020-112758RB-I00"],"award-info":[{"award-number":["PID2020-112758RB-I00"]}],"id":[{"id":"10.13039\/100014440","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100014440","name":"Ministerio de Ciencia, Innovaci?n y Universidades","doi-asserted-by":"publisher","award":["PID2022-136367OB-C31"],"award-info":[{"award-number":["PID2022-136367OB-C31"]}],"id":[{"id":"10.13039\/100014440","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100014440","name":"Ministerio de Ciencia, Innovaci?n y Universidades","doi-asserted-by":"publisher","award":["PID2023-153370OB-100"],"award-info":[{"award-number":["PID2023-153370OB-100"]}],"id":[{"id":"10.13039\/100014440","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100014440","name":"Ministerio de Ciencia, Innovaci?n y Universidades","doi-asserted-by":"publisher","award":["TED2021-130544B-I0"],"award-info":[{"award-number":["TED2021-130544B-I0"]}],"id":[{"id":"10.13039\/100014440","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100006280","name":"Ministerio de Ciencia y Tecnolog?a","doi-asserted-by":"publisher","award":["PRE2020- 091825"],"award-info":[{"award-number":["PRE2020- 091825"]}],"id":[{"id":"10.13039\/501100006280","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100010676","name":"H2020 Societal Challenges","doi-asserted-by":"publisher","award":["101000327"],"award-info":[{"award-number":["101000327"]}],"id":[{"id":"10.13039\/100010676","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100031478","name":"NextGenerationEU","doi-asserted-by":"publisher","award":["PDC2021-121534-I00"],"award-info":[{"award-number":["PDC2021-121534-I00"]}],"id":[{"id":"10.13039\/100031478","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100031478","name":"NextGenerationEU","doi-asserted-by":"publisher","award":["PID2019-106370RB-I00"],"award-info":[{"award-number":["PID2019-106370RB-I00"]}],"id":[{"id":"10.13039\/100031478","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100031478","name":"NextGenerationEU","doi-asserted-by":"publisher","award":["PID2020- 112758RB-I00"],"award-info":[{"award-number":["PID2020- 112758RB-I00"]}],"id":[{"id":"10.13039\/100031478","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100031478","name":"NextGenerationEU","doi-asserted-by":"publisher","award":["PID2022-136367OB-C31"],"award-info":[{"award-number":["PID2022-136367OB-C31"]}],"id":[{"id":"10.13039\/100031478","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100031478","name":"NextGenerationEU","doi-asserted-by":"publisher","award":["PID2023- 153370OB-100"],"award-info":[{"award-number":["PID2023- 153370OB-100"]}],"id":[{"id":"10.13039\/100031478","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100031478","name":"NextGenerationEU","doi-asserted-by":"publisher","award":["TED2021-130544B-I00"],"award-info":[{"award-number":["TED2021-130544B-I00"]}],"id":[{"id":"10.13039\/100031478","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2026,6,22]]},"DOI":"10.1021\/acs.jcim.6c00609","type":"journal-article","created":{"date-parts":[[2026,5,29]],"date-time":"2026-05-29T23:34:27Z","timestamp":1780097667000},"page":"7207-7220","source":"Crossref","is-referenced-by-count":0,"title":["<i>In Silico<\/i>\n                    Optimization of a Bifunctional Lipase\u2013Polyethylene Terephthalate (PET) Hydrolase for Enhanced PET and Lipid Hydrolysis"],"prefix":"10.1021","volume":"66","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-6377-6338","authenticated-orcid":true,"given":"Ana","family":"Robles-Mart\u00edn","sequence":"first","affiliation":[{"name":"Barcelona Supercomputing Center (BSC)","place":["Barcelona, Spain"]},{"name":"PhD program in Biotechnology, Faculty of Pharmacy and Food Sciences","place":["Barcelona, Spain"]},{"name":"University of Barcelona (UB)","place":["Barcelona, Spain"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Paula","family":"Vidal","sequence":"additional","affiliation":[{"name":"Instituto de Catalisis y Petroquimica (ICP), CSIC","place":["Madrid, Spain"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Rub\u00e9n","family":"Mu\u00f1oz-Tafalla","sequence":"additional","affiliation":[{"name":"Barcelona Supercomputing Center (BSC)","place":["Barcelona, Spain"]},{"name":"PhD program in Biotechnology, Faculty of Pharmacy and Food Sciences","place":["Barcelona, Spain"]},{"name":"University of Barcelona (UB)","place":["Barcelona, Spain"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3396-7985","authenticated-orcid":true,"given":"Jose L.","family":"Gonzalez-Alfonso","sequence":"additional","affiliation":[{"name":"Instituto de Catalisis y Petroquimica (ICP), CSIC","place":["Madrid, Spain"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"David","family":"Almendral","sequence":"additional","affiliation":[{"name":"Instituto de Catalisis y Petroquimica (ICP), CSIC","place":["Madrid, Spain"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0831-893X","authenticated-orcid":true,"given":"Francisco J.","family":"Plou","sequence":"additional","affiliation":[{"name":"Instituto de Catalisis y Petroquimica (ICP), CSIC","place":["Madrid, Spain"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4962-4714","authenticated-orcid":true,"given":"Manuel","family":"Ferrer","sequence":"additional","affiliation":[{"name":"Instituto de Catalisis y Petroquimica (ICP), CSIC","place":["Madrid, Spain"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-8861-3191","authenticated-orcid":true,"given":"Laura","family":"Fernandez-Lopez","sequence":"additional","affiliation":[{"name":"Instituto de Catalisis y Petroquimica (ICP), CSIC","place":["Madrid, Spain"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4580-1114","authenticated-orcid":true,"given":"V\u00edctor","family":"Guallar","sequence":"additional","affiliation":[{"name":"Barcelona Supercomputing Center (BSC)","place":["Barcelona, Spain"]},{"name":"Instituci\u00f3 Catalana de Recerca i Estudis Avan\u00e7ats (ICREA)","place":["Barcelona, Spain"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,5,29]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1016\/j.jclepro.2018.11.236"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1038\/s43586-021-00044-z"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1016\/j.cscee.2024.100673"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1093\/oxfclm\/kgad003"},{"key":"ref5\/cit5","doi-asserted-by":"crossref","unstructured":"Baker, P. J.; Montclare, J. K. in\n                      Green Polymer Chemistry: Biocatalysis and Biomaterials\n                      ; Gross, R. A.; Kumar, A., Eds. American Chemical Society: Washington, DC, 2010; Vol. 1043, pp 141\u2013158.","DOI":"10.1021\/bk-2010-1043.ch011"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1007\/s00253-015-6596-z"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1002\/cctc.202400765"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1126\/science.1216861"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1002\/anie.202006648"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-025-59824-w"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1038\/s41586-020-2149-4"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1016\/j.tibtech.2023.03.016"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-024-49146-8"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1007\/s10529-023-03418-3"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-025-60016-9"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1128\/AEM.06725-11"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1021\/ma200949p"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-023-39201-1"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpcb.2c07091"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1038\/s41586-021-03819-2"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-013-9644-8"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1021\/ct100578z"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.5b00864"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1021\/jm0306430"},{"key":"ref25\/cit25","first-page":"98","volume-title":"Proceedings of the 15th Python in Science Conference","author":"Gowers R.","year":"2016"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1093\/bioinformatics\/btq007"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1021\/ct0501811"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1021\/ja9621760"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1002\/prot.22711"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1038\/s41929-023-01048-6"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1002\/anie.202207344"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1002\/cbic.202200516"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-018-02881-1"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1007\/s00253-018-8850-7"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1038\/s41586-024-07891-2"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1093\/ismejo\/wraf121"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-025-61599-z"},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.1038\/s41929-022-00821-3"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-024-45662-9"},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.1016\/j.mec.2024.e00248"},{"key":"ref41\/cit41","doi-asserted-by":"publisher","unstructured":"Akiyama, M.; Tashiro, M.; Huang, Y.; Uehara, M.; Kanzaki, T.; Itaya, M.; Kataoka, M.; Miyamoto, K.; Sakakibara, Y. Generative AI-driven artificial DNA design for enhancing inter-species gene activation and enzymatic degradation of PET.; 10.1101\/2025.05.08.652991, Preprint posted May 14, 2025; accessed 2026\u201304\u201305 2025.","DOI":"10.1101\/2025.05.08.652991"},{"key":"ref42\/cit42","doi-asserted-by":"publisher","DOI":"10.1002\/cbic.202500065"},{"key":"ref43\/cit43","doi-asserted-by":"publisher","DOI":"10.1038\/s42004-024-01154-x"},{"key":"ref44\/cit44","doi-asserted-by":"publisher","DOI":"10.1021\/acscatal.3c02922"},{"key":"ref45\/cit45","doi-asserted-by":"publisher","DOI":"10.1126\/science.aad6359"},{"key":"ref46\/cit46","doi-asserted-by":"publisher","DOI":"10.1021\/jacsau.4c00718"},{"key":"ref47\/cit47","doi-asserted-by":"publisher","DOI":"10.1038\/s41598-017-19135-7"},{"key":"ref48\/cit48","doi-asserted-by":"publisher","DOI":"10.1016\/j.eng.2018.09.007"},{"key":"ref49\/cit49","doi-asserted-by":"publisher","DOI":"10.1126\/science.adp5637"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.6c00609","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.6c00609","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,6,22]],"date-time":"2026-06-22T08:37:22Z","timestamp":1782117442000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.6c00609"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,5,29]]},"references-count":49,"journal-issue":{"issue":"12","published-print":{"date-parts":[[2026,6,22]]}},"alternative-id":["10.1021\/acs.jcim.6c00609"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.6c00609","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,5,29]]}}}