{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,10,27]],"date-time":"2025-10-27T08:28:01Z","timestamp":1761553681536,"version":"build-2065373602"},"reference-count":120,"publisher":"American Chemical Society (ACS)","issue":"20","license":[{"start":{"date-parts":[[2025,10,6]],"date-time":"2025-10-06T00:00:00Z","timestamp":1759708800000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by-nc-nd\/4.0\/"}],"funder":[{"DOI":"10.13039\/100008902","name":"Los Alamos National Laboratory","doi-asserted-by":"publisher","id":[{"id":"10.13039\/100008902","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100006151","name":"Basic Energy Sciences","doi-asserted-by":"publisher","award":["LANLE8AN"],"award-info":[{"award-number":["LANLE8AN"]}],"id":[{"id":"10.13039\/100006151","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100000057","name":"National Institute of General Medical Sciences","doi-asserted-by":"publisher","award":["1R15GM152925-01","5P20GM103427","P30GM133894","R35GM153337"],"award-info":[{"award-number":["1R15GM152925-01","5P20GM103427","P30GM133894","R35GM153337"]}],"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":[[2025,10,27]]},"DOI":"10.1021\/acs.jcim.5c01152","type":"journal-article","created":{"date-parts":[[2025,10,6]],"date-time":"2025-10-06T14:00:38Z","timestamp":1759759238000},"page":"11079-11093","source":"Crossref","is-referenced-by-count":0,"title":["Combining Reactive Quantum-Mechanical Molecular-Dynamics Simulations with Mutagenesis, Crystallography, and Enzyme Kinetics to Reveal Plausible Steps of Isocyanide Hydratase Catalysis"],"prefix":"10.1021","volume":"65","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-3628-9347","authenticated-orcid":true,"given":"Rae A.","family":"Corrigan Grove","sequence":"first","affiliation":[{"name":"Theoretical Division","place":["Los Alamos, United States"]},{"name":"Los Alamos National Laboratory","place":["Los Alamos, United States"]}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Michael A.","family":"Moxley","sequence":"additional","affiliation":[{"name":"Department of Chemistry","place":["Kearney, United States"]},{"name":"University of Nebraska-Kearney","place":["Kearney, United States"]}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Christian F. A.","family":"Negre","sequence":"additional","affiliation":[{"name":"Theoretical Division","place":["Los Alamos, United States"]},{"name":"Los Alamos National Laboratory","place":["Los Alamos, United States"]}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8919-3368","authenticated-orcid":true,"given":"Marc J.","family":"Cawkwell","sequence":"additional","affiliation":[{"name":"Theoretical Division","place":["Los Alamos, United States"]},{"name":"Los Alamos National Laboratory","place":["Los Alamos, United States"]}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Anders M. N.","family":"Niklasson","sequence":"additional","affiliation":[{"name":"Theoretical Division","place":["Los Alamos, United States"]},{"name":"Los Alamos National Laboratory","place":["Los Alamos, United States"]}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0077-0537","authenticated-orcid":true,"given":"Susan M.","family":"Mniszewski","sequence":"additional","affiliation":[{"name":"Computing and Artificial Intelligence Division","place":["Los Alamos, United States"]},{"name":"Los Alamos National Laboratory","place":["Los Alamos, United States"]}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Nathan","family":"Smith","sequence":"additional","affiliation":[{"name":"Department of Biochemistry","place":["Lincoln, United States"]},{"name":"University of Nebraska-Lincoln","place":["Lincoln, United States"]}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Kevin","family":"Prososki","sequence":"additional","affiliation":[{"name":"Department of Biochemistry","place":["Lincoln, United States"]},{"name":"University of Nebraska-Lincoln","place":["Lincoln, United States"]}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6317-900X","authenticated-orcid":true,"given":"Mark A.","family":"Wilson","sequence":"additional","affiliation":[{"name":"Department of Biochemistry","place":["Lincoln, United States"]},{"name":"University of Nebraska-Lincoln","place":["Lincoln, United States"]}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1000-688X","authenticated-orcid":true,"given":"Michael E.","family":"Wall","sequence":"additional","affiliation":[{"name":"Computing and Artificial Intelligence Division","place":["Los Alamos, United States"]},{"name":"Los Alamos National Laboratory","place":["Los Alamos, United States"]}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"316","published-online":{"date-parts":[[2025,10,6]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1021\/cr050288g"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1021\/acschembio.1c00500"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1016\/j.cbpa.2022.102231"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1038\/nchembio.537"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1021\/acscatal.0c01708"},{"key":"ref6\/cit6","first-page":"1","volume-title":"Advances in Protein Chemistry and Structural Biology","volume":"122","author":"Roda S.","year":"2020"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.0409035102"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1186\/s12915-018-0524-5"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.1901864116"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1038\/nmeth.4195"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1063\/1.4972069"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-023-41246-1"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1126\/science.aaw9904"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1038\/s43586-022-00141-7"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1126\/science.1217737"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1126\/sciadv.adk7201"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-022-35029-3"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1126\/science.abd5687"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.2101481118"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1126\/science.adj4270"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1038\/s41557-022-00922-3"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1063\/5.0045455"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1021\/ja002886c"},{"key":"ref24\/cit24","volume-title":"Atomistic Approaches in Modern Biology","volume":"268","author":"Senn H. M.","year":"2006"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1021\/bi401214v"},{"key":"ref26\/cit26","first-page":"121","volume-title":"ACS Symposium Series","author":"Yu T.","year":"2020"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpcb.1c10200"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.2c01522"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1021\/acscatal.5c02431"},{"key":"ref30\/cit30","volume-title":"Modern methods and algorithms of quantum chemistry","author":"Marx D.","year":"2000","edition":"2"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1021\/cr500628b"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1146\/annurev.physchem.53.091301.150114"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1038\/nsb0902-646"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRev.136.B864"},{"volume-title":"Density-functional theory of atoms and molecules","year":"1989","author":"Parr R. G.","key":"ref35\/cit35"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1103\/RevModPhys.61.689"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1186\/s13321-019-0395-y"},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.1021\/acscentsci.1c00685"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRev.81.385"},{"volume-title":"Developments in Physical & Theoretical Chemistry","year":"2019","author":"Blinder S. M.","key":"ref40\/cit40"},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1063\/1.1740588"},{"key":"ref42\/cit42","doi-asserted-by":"publisher","DOI":"10.1016\/0040-4020(66)80021-2"},{"key":"ref43\/cit43","doi-asserted-by":"publisher","DOI":"10.1063\/1.1701475"},{"key":"ref44\/cit44","doi-asserted-by":"publisher","DOI":"10.1063\/1.1701476"},{"key":"ref45\/cit45","doi-asserted-by":"publisher","DOI":"10.1021\/ja00457a004"},{"key":"ref46\/cit46","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.540100209"},{"key":"ref47\/cit47","doi-asserted-by":"crossref","first-page":"373","DOI":"10.1007\/978-3-319-53898-3_15","volume-title":"Recent Advances in Complex Functional Materials: From Design to Application","author":"Taft C. A.","year":"2017"},{"key":"ref48\/cit48","doi-asserted-by":"publisher","DOI":"10.1007\/s00894-023-05695-1"},{"key":"ref49\/cit49","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.58.7260"},{"key":"ref50\/cit50","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.81.5149"},{"key":"ref51\/cit51","doi-asserted-by":"publisher","DOI":"10.1007\/s00214-005-0066-0"},{"key":"ref52\/cit52","doi-asserted-by":"publisher","DOI":"10.1039\/C4CP00908H"},{"key":"ref53\/cit53","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.97.123001"},{"key":"ref54\/cit54","doi-asserted-by":"publisher","DOI":"10.1063\/1.2715556"},{"key":"ref55\/cit55","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.100.123004"},{"key":"ref56\/cit56","doi-asserted-by":"publisher","DOI":"10.1063\/1.3148075"},{"key":"ref57\/cit57","doi-asserted-by":"publisher","DOI":"10.1140\/epjb\/s10051-021-00151-6"},{"key":"ref58\/cit58","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.3c00349"},{"key":"ref59\/cit59","doi-asserted-by":"publisher","DOI":"10.1021\/acsphyschemau.2c00022"},{"key":"ref60\/cit60","doi-asserted-by":"publisher","DOI":"10.1063\/1.5143270"},{"key":"ref61\/cit61","doi-asserted-by":"publisher","DOI":"10.1063\/5.0137119"},{"key":"ref62\/cit62","doi-asserted-by":"publisher","DOI":"10.1074\/jbc.M007856200"},{"key":"ref63\/cit63","doi-asserted-by":"publisher","DOI":"10.1074\/jbc.M208571200"},{"key":"ref64\/cit64","doi-asserted-by":"publisher","DOI":"10.1074\/jbc.M110.147934"},{"key":"ref65\/cit65","doi-asserted-by":"publisher","DOI":"10.1063\/4.0000087"},{"key":"ref66\/cit66","doi-asserted-by":"publisher","DOI":"10.1021\/bi800282d"},{"volume-title":"Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory","year":"2012","author":"Szabo A.","key":"ref67\/cit67"},{"key":"ref68\/cit68","doi-asserted-by":"publisher","DOI":"10.1016\/j.ab.2008.12.024"},{"key":"ref69\/cit69","doi-asserted-by":"publisher","DOI":"10.1063\/1.4952650"},{"key":"ref70\/cit70","doi-asserted-by":"publisher","DOI":"10.1139\/v71-402"},{"key":"ref71\/cit71","doi-asserted-by":"publisher","DOI":"10.1039\/C3MH00098B"},{"key":"ref72\/cit72","doi-asserted-by":"publisher","DOI":"10.1007\/978-981-10-6583-5_2"},{"key":"ref73\/cit73","doi-asserted-by":"publisher","DOI":"10.1128\/mBio.02189-16"},{"key":"ref74\/cit74","doi-asserted-by":"publisher","DOI":"10.1111\/febs.12004"},{"key":"ref75\/cit75","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-021-26781-z"},{"key":"ref76\/cit76","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.3c01412"},{"key":"ref77\/cit77","doi-asserted-by":"publisher","DOI":"10.1002\/andp.19273892002"},{"key":"ref78\/cit78","doi-asserted-by":"publisher","DOI":"10.1063\/5.0146431"},{"key":"ref79\/cit79","doi-asserted-by":"publisher","DOI":"10.1109\/MCSE.2024.3384052"},{"key":"ref80\/cit80","unstructured":"Bock, N.; Cawkwell, M. J.; Coe, J. D.; Krishnapriyan, A.; Kroonblawd, M. P.; Lang, A.; Liu, C.; Martinez Saez, E.; Mniszewski, S. M.; Negre, C. F. A.\n                      LATTE\n                      ; 2008."},{"key":"ref81\/cit81","doi-asserted-by":"publisher","DOI":"10.1063\/1.5063385"},{"key":"ref82\/cit82","doi-asserted-by":"publisher","DOI":"10.1007\/s11227-018-2533-0"},{"key":"ref83\/cit83","doi-asserted-by":"crossref","unstructured":"Remmele, T.; Albrecht, M.; Strunk, H. P.; Blumenau, A. T.; Heggie, M. I.; Elsner, J.; Frauenheim, T.; Schenk, H. P. D.; Gibart, P. Core structure of dislocations in GaN revealed by transmission electron microscopy. In\n                      Microscopy of Semiconducting Materials 2001\n                      ; Cullis, A. G., Hutchison, J. L. Eds.; Institute of Physics Conference Series; 2001; pp 323\u2013326.","DOI":"10.1201\/9781351074629-68"},{"key":"ref84\/cit84","doi-asserted-by":"publisher","DOI":"10.1021\/ja902302h"},{"key":"ref85\/cit85","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.108.058301"},{"volume-title":"NIST Chemistry WebBook, NIST Standard Reference Database Number 69","year":"2022","author":"Burgess D. R.","key":"ref86\/cit86"},{"key":"ref87\/cit87","unstructured":"Ali, S.; Banck, M.; Braithwaite, R.; Bunt, J.; Curtis, D.; Fox, N.; Hanwell, M.; Hutchison, G.; Jacob, B.; Lonie, D.\n                      Avogadro: an open-source molecular builder and visualization tool\n                      , Version 1.2.0. http:\/\/avogadro.cc\/, 2012."},{"key":"ref88\/cit88","doi-asserted-by":"publisher","DOI":"10.1186\/1758-2946-4-17"},{"key":"ref89\/cit89","doi-asserted-by":"publisher","DOI":"10.1021\/bi00087a012"},{"key":"ref90\/cit90","doi-asserted-by":"publisher","DOI":"10.1021\/bi963094r"},{"key":"ref91\/cit91","doi-asserted-by":"publisher","DOI":"10.1021\/bi9705974"},{"key":"ref92\/cit92","doi-asserted-by":"publisher","DOI":"10.1021\/bi973101r"},{"key":"ref93\/cit93","doi-asserted-by":"publisher","DOI":"10.1016\/j.cbpa.2018.11.002"},{"key":"ref94\/cit94","doi-asserted-by":"publisher","DOI":"10.1016\/0010-4655(95)00042-E"},{"key":"ref95\/cit95","doi-asserted-by":"publisher","DOI":"10.1021\/jp411770f"},{"key":"ref96\/cit96","doi-asserted-by":"publisher","DOI":"10.1016\/0263-7855(96)00018-5"},{"key":"ref97\/cit97","unstructured":"Stone, J. An Efficient Library for Parallel Ray Tracing and Animation. PhD Thesis, University of Missouri-Rolla, 1998."},{"key":"ref98\/cit98","unstructured":"NIST Computational\nChemistry Comparison and Benchmark Database; 2022."},{"key":"ref99\/cit99","doi-asserted-by":"publisher","DOI":"10.1007\/978-3-540-70614-4"},{"key":"ref100\/cit100","doi-asserted-by":"publisher","DOI":"10.1063\/1.1651473"},{"key":"ref101\/cit101","doi-asserted-by":"publisher","DOI":"10.2174\/157489312803901009"},{"key":"ref102\/cit102","doi-asserted-by":"publisher","DOI":"10.1021\/ci4003574"},{"key":"ref103\/cit103","doi-asserted-by":"publisher","DOI":"10.1080\/08927022.2020.1807542"},{"key":"ref104\/cit104","doi-asserted-by":"publisher","DOI":"10.1016\/j.compbiomed.2022.105572"},{"key":"ref105\/cit105","doi-asserted-by":"publisher","DOI":"10.1016\/S0006-3495(98)77556-3"},{"key":"ref106\/cit106","doi-asserted-by":"publisher","DOI":"10.1016\/S1093-3263(00)00133-9"},{"key":"ref107\/cit107","doi-asserted-by":"publisher","DOI":"10.1063\/1.2756531"},{"key":"ref108\/cit108","doi-asserted-by":"publisher","DOI":"10.1529\/biophysj.107.115105"},{"key":"ref109\/cit109","doi-asserted-by":"publisher","DOI":"10.1021\/ct100707s"},{"key":"ref110\/cit110","doi-asserted-by":"publisher","DOI":"10.1088\/0953-8984\/14\/11\/302"},{"key":"ref111\/cit111","doi-asserted-by":"publisher","DOI":"10.1107\/S0907444909047337"},{"key":"ref112\/cit112","doi-asserted-by":"publisher","DOI":"10.1107\/S0907444913000061"},{"key":"ref113\/cit113","doi-asserted-by":"publisher","DOI":"10.1107\/S2059798323003595"},{"key":"ref114\/cit114","doi-asserted-by":"publisher","DOI":"10.1107\/S0021889807021206"},{"key":"ref115\/cit115","doi-asserted-by":"publisher","DOI":"10.1107\/S2059798319011471"},{"key":"ref116\/cit116","doi-asserted-by":"publisher","DOI":"10.1107\/S0907444904019158"},{"key":"ref117\/cit117","doi-asserted-by":"publisher","DOI":"10.1002\/pro.3330"},{"key":"ref118\/cit118","doi-asserted-by":"publisher","DOI":"10.1016\/0165-022X(94)90061-2"},{"key":"ref119\/cit119","doi-asserted-by":"publisher","DOI":"10.1016\/j.ab.2008.12.025"},{"volume-title":"Fundamentals of enzyme kinetics","year":"2012","author":"Cornish-Bowden A.","key":"ref120\/cit120"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.5c01152","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.5c01152","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,10,27]],"date-time":"2025-10-27T08:12:20Z","timestamp":1761552740000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.5c01152"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2025,10,6]]},"references-count":120,"journal-issue":{"issue":"20","published-print":{"date-parts":[[2025,10,27]]}},"alternative-id":["10.1021\/acs.jcim.5c01152"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.5c01152","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"type":"print","value":"1549-9596"},{"type":"electronic","value":"1549-960X"}],"subject":[],"published":{"date-parts":[[2025,10,6]]}}}