{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,4,4]],"date-time":"2026-04-04T04:16:47Z","timestamp":1775276207344,"version":"3.50.1"},"reference-count":70,"publisher":"American Chemical Society (ACS)","issue":"15","license":[{"start":{"date-parts":[[2024,7,22]],"date-time":"2024-07-22T00:00:00Z","timestamp":1721606400000},"content-version":"vor","delay-in-days":367,"URL":"https:\/\/creativecommons.org\/licenses\/by-nc-nd\/4.0\/"}],"funder":[{"name":"Otto-Loewi Research Center, Medical University of Graz"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2023,8,14]]},"DOI":"10.1021\/acs.jcim.3c00772","type":"journal-article","created":{"date-parts":[[2023,7,21]],"date-time":"2023-07-21T19:35:10Z","timestamp":1689968110000},"page":"4623-4632","source":"Crossref","is-referenced-by-count":12,"title":["Prediction of Enzyme Catalysis by Computing Reaction Energy Barriers via Steered QM\/MM Molecular Dynamics Simulations and Machine Learning"],"prefix":"10.1021","volume":"63","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-6454-4320","authenticated-orcid":true,"given":"Daniel","family":"Platero-Rochart","sequence":"first","affiliation":[{"name":"Laboratory of Computer-Aided Molecular Design, Division of Medicinal Chemistry, Otto-Loewi Research Center, Medical University of Graz, Neue Stiftingtalstra\u00dfe 6\/III, A-8010 Graz, Austria"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Tatyana","family":"Krivobokova","sequence":"additional","affiliation":[{"name":"Department of Statistics and Operations Research, University of Vienna, Oskar-Morgenstern-Platz 1, A-1090 Vienna, Austria"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Michael","family":"Gastegger","sequence":"additional","affiliation":[{"name":"Institute of Software Engineering and Theoretical Computer Science, Machine Learning Group, Technische Universit\u00e4t, 10587 Berlin, Germany"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Gilbert","family":"Reibnegger","sequence":"additional","affiliation":[{"name":"Laboratory of Computer-Aided Molecular Design, Division of Medicinal Chemistry, Otto-Loewi Research Center, Medical University of Graz, Neue Stiftingtalstra\u00dfe 6\/III, A-8010 Graz, Austria"}],"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 Stiftingtalstra\u00dfe 6\/III, A-8010 Graz, Austria"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"316","published-online":{"date-parts":[[2023,7,21]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1016\/S0958-1669(02)00328-2"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemrev.7b00203"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.5b07812"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1016\/j.biotechadv.2015.02.014"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.3389\/fmicb.2014.00172"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1039\/C6RA16992A"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1021\/acsomega.9b04105"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1063\/1.4997367"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1021\/acscatal.9b01464"},{"key":"ref10\/cit10a","doi-asserted-by":"publisher","DOI":"10.1016\/j.cbpa.2010.11.020"},{"key":"ref11\/cit11a","doi-asserted-by":"publisher","DOI":"10.1016\/j.cogsc.2017.06.002"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1016\/j.molcel.2018.08.033"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1016\/j.molcel.2016.06.012"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gky417"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1126\/science.1088172"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemrev.8b00399"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.7b02671"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.202427399"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1016\/0021-9991(77)90121-8"},{"key":"ref20\/cit20","unstructured":"de Alba Ort\u00edz, A. P.; Vreede, J.; Ensing, B.\n                      Biomolecular Simulations: Methods and Protocols\n                      ; Bonomi, M.; Camilloni, C., Eds. Springer: New York, NY, 2019; pp 255\u2013290."},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1021\/ja00540a008"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.8b13879"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1021\/acsphyschemau.2c00005"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1080\/01442350903495417"},{"key":"ref25\/cit25","doi-asserted-by":"crossref","unstructured":"Schowen, R. L.\n                      Transition States of Biochemical Processes\n                      ; Gandour, R. D.; Schowen, R. L., Eds. Springer: Boston, MA, 1978; pp 77\u2013114.","DOI":"10.1007\/978-1-4684-9978-0_2"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1063\/1.1590311"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1063\/1.1651473"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1021\/acs.biochem.7b01186"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1039\/C9OB01315F"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1038\/s41598-019-56612-7"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemrev.1c00107"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1002\/wcms.1593"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-021-24525-7"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1038\/s41557-021-00716-z"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1021\/acscatal.9b04321"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.9b00877"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1038\/s41929-022-00798-z"},{"key":"ref38\/cit38a","doi-asserted-by":"publisher","DOI":"10.1016\/j.jbiotec.2017.04.020"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkx1065"},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.87.184115"},{"key":"ref41\/cit41","doi-asserted-by":"crossref","DOI":"10.1017\/CBO9780511801389","volume-title":"An Introduction to Support Vector Machines and Other Kernel-Based Learning Methods","author":"Cristianini N.","year":"2000"},{"key":"ref42\/cit42","first-page":"155","volume":"9","author":"Drucker H.","year":"1996","journal-title":"Adv. Neural Inf. Process. Syst."},{"key":"ref43\/cit43","doi-asserted-by":"publisher","DOI":"10.1111\/j.1467-9868.2005.00503.x"},{"key":"ref44\/cit44","doi-asserted-by":"publisher","DOI":"10.1063\/1.3553717"},{"key":"ref45\/cit45","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.2006753117"},{"key":"ref46\/cit46","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gks375"},{"key":"ref47\/cit47","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.9b00591"},{"key":"ref48\/cit48","doi-asserted-by":"publisher","DOI":"10.1063\/1.464913"},{"key":"ref49\/cit49","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.37.785"},{"key":"ref50\/cit50","doi-asserted-by":"publisher","DOI":"10.1139\/p80-159"},{"key":"ref51\/cit51","doi-asserted-by":"publisher","DOI":"10.1021\/j100096a001"},{"key":"ref52\/cit52","unstructured":"Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Petersson, G. A.; Nakatsuji, H.; Li, X.; Caricato, M.; Marenich, A. V.; Bloino, J.; Janesko, B. G.; Gomperts, R.; Mennucci, B.; Hratchian, H. P.; Ortiz, J. V.; Izmaylov, A. F.; Sonnenberg, J. L.; Williams-Young, D.; Ding, F.; Lipparini, F.; Egidi, F.; Goings, J.; Peng, B.; Petrone, A.; Henderson, T.; Ranasinghe, D.; Zakrzewski, V. G.; Gao, J.; Rega, N.; Zheng, G.; Liang, W.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Vreven, T.; Throssell, K.; Montgomery, J. A., Jr; Peralta, J. E.; Ogliaro, F.; Bearpark, M. J.; Heyd, J. J.; Brothers, E. N.; Kudin, K. N.; Staroverov, V. N.; Keith, T. A.; Kobayashi, R.; Normand, J.; Raghavachari, K.; Rendell, A. P.; Burant, J. C.; Iyengar, S. S.; Tomasi, J.; Cossi, M.; Millam, J. M.; Klene, M.; Adamo, C.; Cammi, R.; Ochterski, J. W.; Martin, R. L.; Morokuma, K.; Farkas, O.; Foresman, J. B.; Fox, D. J.\n                      Gaussian 16\n                      , revision C.01; Gaussian, Inc.: Wallingford, CT, 2016."},{"key":"ref53\/cit53","doi-asserted-by":"publisher","DOI":"10.1063\/1.445869"},{"key":"ref54\/cit54","doi-asserted-by":"publisher","DOI":"10.1063\/1.470117"},{"key":"ref55\/cit55","unstructured":"Case, D. A.; Aktulga, H. M.; Belfon, K.; Ben-Shalom, I.; Berryman, J.; Brozell, S.; Cerutti, D.; Cheatham, T., III; Cisneros, G.; Cruzeiro, V.; Darden, T.; Forouzesh, N.; G Giamba\u015fu, G.; Giese, T.; Gilson, M.; Gohlke, H.; Goetz, A.; Harris, J.; Izadi, S.; Izmailov, S.; Kasavajhala, K.; Kaymak, M.; King, E.; Kovalenko, A.; Kurtzman, T.; Lee, T.; Li, P.; Lin, C.; Liu, J.; Luchko, T.; Luo, R.; Machado, M.; Man, V.; Manathunga, M.; Merz, K.; Miao, Y.; Mikhailovskii, O.; Monard, G.; Nguyen, H.; O\u2019Hearn, K.; Onufriev, A.; Pan, F.; Pantano, S.; Qi, R.; Rahnamoun, A.; Roe, D. R.; Roitberg, A.; Sagui, C.; Schott-Verdugo, S.; Shajan, A.; Shen, J.; Simmerling, C. L.; Skrynnikov, N.; Smith, J.; Swails, J.; Walker, R. C.; Wang, J.; Wang, J.; Wei, H.; Wu, X.; Wu, Y.; Xiong, Y.; Xue, Y.; York, D. M.; Zhao, S.; Zhu, Q.; Kollman, P.\n                      AMBER 2020\n                      , University of California, 2020."},{"key":"ref56\/cit56","doi-asserted-by":"publisher","DOI":"10.1021\/ct400341p"},{"key":"ref57\/cit57","doi-asserted-by":"publisher","DOI":"10.1021\/ct100684s"},{"key":"ref58\/cit58","doi-asserted-by":"publisher","DOI":"10.1002\/qua.24954"},{"key":"ref59\/cit59","unstructured":"Buitinck, L.; Louppe, G.; Blondel, M.; Pedregosa, F.; Mueller, A.; Grisel, O.; Niculae, V.; Prettenhofer, P.; Gramfort, A.; Grobler, J.; Layton, R.; VanderPlas, J.; Joly, A.; Holt, B.; Varoquaux, G.In\n                      API Design for Machine Learning Software: Experiences from the scikit-learn Project\n                      , ECML PKDD Workshop: Languages for Data Mining and Machine Learning, 2013; pp 108\u2013122."},{"key":"ref60\/cit60","doi-asserted-by":"publisher","DOI":"10.1016\/j.cpc.2019.106949"},{"key":"ref61\/cit61","doi-asserted-by":"crossref","unstructured":"Wold, H.\n                      Multivariate Analysis \u2013 III\n                      ; Krishnaiah, P. R., Ed. Academic Press, 1973; pp 383\u2013407.","DOI":"10.1016\/B978-0-12-426653-7.50032-6"},{"key":"ref62\/cit62","doi-asserted-by":"publisher","DOI":"10.1016\/j.bpj.2012.07.022"},{"key":"ref63\/cit63","doi-asserted-by":"publisher","DOI":"10.1002\/cbic.202000841"},{"key":"ref64\/cit64","doi-asserted-by":"publisher","DOI":"10.1021\/acscatal.1c02444"},{"key":"ref65\/cit65","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-019-09326-3"},{"key":"ref66\/cit66","doi-asserted-by":"publisher","DOI":"10.1021\/acscatal.9b05604"},{"key":"ref67\/cit67","doi-asserted-by":"publisher","DOI":"10.1007\/s00253-019-09717-y"},{"key":"ref68\/cit68","doi-asserted-by":"publisher","DOI":"10.1038\/s41586-022-04599-z"},{"key":"ref69\/cit69","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.108.058301"},{"key":"ref70\/cit70","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.9b00876"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.3c00772","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.3c00772","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2024,7,22]],"date-time":"2024-07-22T06:51:35Z","timestamp":1721631095000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.3c00772"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2023,7,21]]},"references-count":70,"journal-issue":{"issue":"15","published-print":{"date-parts":[[2023,8,14]]}},"alternative-id":["10.1021\/acs.jcim.3c00772"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.3c00772","relation":{"has-preprint":[{"id-type":"doi","id":"10.26434\/chemrxiv-2023-v0rj6","asserted-by":"object"}]},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2023,7,21]]}}}