{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,5,16]],"date-time":"2026-05-16T08:10:39Z","timestamp":1778919039391,"version":"3.51.4"},"reference-count":39,"publisher":"American Chemical Society (ACS)","issue":"9","license":[{"start":{"date-parts":[[2026,4,17]],"date-time":"2026-04-17T00:00:00Z","timestamp":1776384000000},"content-version":"unspecified","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100010109","name":"Medizinische Universit?t Graz","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100010109","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001691","name":"Japan Society for the Promotion of Science","doi-asserted-by":"publisher","award":["23H00322"],"award-info":[{"award-number":["23H00322"]}],"id":[{"id":"10.13039\/501100001691","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001691","name":"Japan Society for the Promotion of Science","doi-asserted-by":"publisher","award":["24H02269"],"award-info":[{"award-number":["24H02269"]}],"id":[{"id":"10.13039\/501100001691","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100013699","name":"Bundesministerium f?r Bildung, Wissenschaft und Forschung","doi-asserted-by":"publisher","award":["72479"],"award-info":[{"award-number":["72479"]}],"id":[{"id":"10.13039\/501100013699","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2026,5,11]]},"DOI":"10.1021\/acs.jcim.6c00945","type":"journal-article","created":{"date-parts":[[2026,4,17]],"date-time":"2026-04-17T16:22:34Z","timestamp":1776442954000},"page":"5463-5470","source":"Crossref","is-referenced-by-count":0,"title":["Untangling the Reaction Mechanism of the Polysaccharide Lyase PL42 Using QM\/MM Metadynamics Simulations"],"prefix":"10.1021","volume":"66","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-7596-8161","authenticated-orcid":true,"given":"Santiago","family":"Alonso-Gil","sequence":"first","affiliation":[{"name":"Laboratory of Computer-Aided Molecular Design, Division of Medicinal Chemistry, Otto-Loewi Research Center, Medical University of Graz, Neue Stiftintalstr. 6\/III, GrazA-8010, Austria"},{"name":"Institut Laue-Langevin","place":["Grenoble, France"]}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Tatsuya","family":"Kondo","sequence":"additional","affiliation":[{"name":"Department of Applied Biological Chemistry, Graduate School of Agriculture","place":["Sakai, Japan"]},{"name":"Osaka Metropolitan University","place":["Sakai, Japan"]}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1346-6435","authenticated-orcid":true,"given":"Shinya","family":"Fushinobu","sequence":"additional","affiliation":[{"name":"Department of Biotechnology","place":["Bunkyo-ku, Tokyo, Japan"]},{"name":"The University of Tokyo","place":["Bunkyo-ku, Tokyo, Japan"]},{"name":"Collaborative Research Institute for Innovative Microbiology","place":["Bunkyo-ku, Tokyo, Japan"]},{"name":"The University of Tokyo","place":["Bunkyo-ku, Tokyo, Japan"]}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-8415-870X","authenticated-orcid":true,"given":"Pedro A.","family":"S\u00e1nchez-Murcia","sequence":"additional","affiliation":[{"name":"Laboratory of Computer-Aided Molecular Design, Division of Medicinal Chemistry, Otto-Loewi Research Center, Medical University of Graz, Neue Stiftintalstr. 6\/III, GrazA-8010, Austria"},{"name":"BioTechMed-Graz, Mozartgasse 12\/II, GrazA-8010, Austria"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"316","published-online":{"date-parts":[[2026,4,17]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"crossref","first-page":"527","DOI":"10.1016\/B978-0-444-63662-1.00023-3","volume-title":"Current Developments in Biotechnology and Bioengineering","author":"Chakraborty S.","year":"2017"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1016\/j.jbc.2021.101001"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1111\/1541-4337.13244"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.3390\/md20030159"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.3390\/foods11213527"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1016\/j.carbpol.2024.122474"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1128\/aem.01853-24"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jafc.5c15729"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1016\/j.jbc.2024.105774"},{"key":"ref10\/cit10","volume-title":"Gum Arabic: Structure, Properties, Application and Economics","author":"Mariod A. A.","year":"2018"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpcb.5c06862"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-025-56754-5"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.5c03557"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.26434\/chemrxiv-2023-h76dn-v2"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.4c02229"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1016\/j.biochi.2021.11.007"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1002\/chem.202200148"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.5c02594"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.5c01573"},{"key":"ref20\/cit20","volume-title":"Amber 2025","author":"Case D. A.","year":"2025"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.9b00591"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1021\/jp003020w"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1016\/0022-2836(76)90311-9"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.100.020603"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.202427399"},{"key":"ref26\/cit26a","doi-asserted-by":"publisher","DOI":"10.1016\/j.cpc.2013.09.018"},{"key":"ref26\/cit26b","doi-asserted-by":"publisher","DOI":"10.1038\/s41592-019-0506-8"},{"key":"ref27\/cit27a","doi-asserted-by":"crossref","first-page":"e1494","DOI":"10.1002\/wcms.1494","volume":"11","author":"Seritan S.","year":"2021","journal-title":"WIREs Comput. Mol. Sci."},{"key":"ref27\/cit27b","doi-asserted-by":"publisher","DOI":"10.1021\/ct700268q"},{"key":"ref28\/cit28a","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.77.3865"},{"key":"ref28\/cit28b","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.78.1396"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1039\/b508541a"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1063\/1.3382344"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1016\/0021-9991(77)90121-8"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.540130812"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1039\/C4SC02240H"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1021\/acs.accounts.1c00021"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1021\/ja00839a011"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1080\/07328303.2020.1766481"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.6c00945","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.6c00945","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,5,16]],"date-time":"2026-05-16T07:39:28Z","timestamp":1778917168000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.6c00945"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,4,17]]},"references-count":39,"journal-issue":{"issue":"9","published-print":{"date-parts":[[2026,5,11]]}},"alternative-id":["10.1021\/acs.jcim.6c00945"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.6c00945","relation":{"has-preprint":[{"id-type":"doi","id":"10.26434\/chemrxiv.10001733\/v1","asserted-by":"object"}]},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,4,17]]}}}