{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,3,4]],"date-time":"2026-03-04T10:19:36Z","timestamp":1772619576476,"version":"3.50.1"},"reference-count":57,"publisher":"American Chemical Society (ACS)","issue":"12","license":[{"start":{"date-parts":[[2020,12,2]],"date-time":"2020-12-02T00:00:00Z","timestamp":1606867200000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2020,12,2]],"date-time":"2020-12-02T00:00:00Z","timestamp":1606867200000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2020,12,2]],"date-time":"2020-12-02T00:00:00Z","timestamp":1606867200000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"funder":[{"DOI":"10.13039\/501100000038","name":"Natural Sciences and Engineering Research Council of Canada","doi-asserted-by":"publisher","award":["RGPIN-05795-2016"],"award-info":[{"award-number":["RGPIN-05795-2016"]}],"id":[{"id":"10.13039\/501100000038","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2020,12,28]]},"DOI":"10.1021\/acs.jcim.0c00904","type":"journal-article","created":{"date-parts":[[2020,12,2]],"date-time":"2020-12-02T11:45:32Z","timestamp":1606909532000},"page":"6258-6268","source":"Crossref","is-referenced-by-count":37,"title":["Benchmarking Force Field and the ANI Neural Network Potentials for the Torsional Potential Energy Surface of Biaryl Drug Fragments"],"prefix":"10.1021","volume":"60","author":[{"given":"Shae-Lynn J.","family":"Lahey","sequence":"first","affiliation":[{"name":"Department of Chemistry, Memorial University of Newfoundland, St. John\u2019s, Newfoundland and Labrador A1B 3T4, Canada"}]},{"given":"Tu Nguyen","family":"Thien Phuc","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Memorial University of Newfoundland, St. John\u2019s, Newfoundland and Labrador A1B 3T4, Canada"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0205-952X","authenticated-orcid":true,"given":"Christopher N.","family":"Rowley","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Memorial University of Newfoundland, St. John\u2019s, Newfoundland and Labrador A1B 3T4, Canada"}]}],"member":"316","published-online":{"date-parts":[[2020,12,2]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1529\/biophysj.106.084301"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-011-9538-6"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.1214330110"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.2174\/13816128113199990600"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.20035"},{"key":"ref6\/cit6","doi-asserted-by":"crossref","unstructured":"Qiu, Y.; Smith, D.; Boothroyd, S.; Jang, H.; Wagner, J.; Bannan, C. C.; Gokey, T.; Lim, V. T.; Stern, C.; Rizzi, A.; Lucas, X.; Tjanaka, B.; Shirts, M. R.; Gilson, M.; Chodera, J.; Bayly, C. I.; Mobley, D.; Wang, L.P.\n                      Development and Benchmarking of Open Force Field v1.0.0, the Parsley Small Molecule Force Field\n                      . 2020.","DOI":"10.26434\/chemrxiv.13082561"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.21367"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.21367"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.5b00864"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pone.0192974"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1016\/j.jmgm.2005.12.005"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.8b01026"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.8b00640"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1002\/qua.24890"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1039\/c6sc05720a"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-019-10827-4"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.0c00121"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1103\/physrevlett.98.146401"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1039\/c9sc06017k"},{"key":"ref20\/cit20","doi-asserted-by":"crossref","unstructured":"Rufa, D. A.; Bruce Macdonald, H. E.; Fass, J.; Wieder, M.; Grinaway, P. B.; Roitberg, A. E.; Isayev, O.; Chodera, J. D. Towards Chemical Accuracy for Alchemical Free Energy Calculations with Hybrid Physics-based Machine Learning\/Molecular Mechanics Potentials. 2020, bioRxiv:2020.07.29.227959.","DOI":"10.1101\/2020.07.29.227959"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.9b01167"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1039\/D0FD00028K"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1021\/ci4001597"},{"key":"ref24\/cit24","unstructured":"Rowley, C. Repository of Test Set Structures and Topology Files. 2020, https:\/\/github.com\/RowleyGroup\/torsionbenchmark (accessed on Oct 30, 2020)."},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.21287"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1021\/ci3003649"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1021\/ci3003649"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1021\/j100142a004"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.0408037102"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkx312"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpcb.7b00272"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pcbi.1005659"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.0c00451"},{"key":"ref34\/cit34","unstructured":"Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G. A.; Nakatsuji, H.; Caricato, M.; Li, X.; Hratchian, H. P.; Izmaylov, A. F.; Bloino, J.; Zheng, G.; Sonnenberg, J. L.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Vreven, T.; Montgomery, J. A., Jr.; Peralta, J. E.; Ogliaro, F.; Bearpark, M.; Heyd, J. J.; Brothers, E.; Kudin, K. N.; Staroverov, V. N.; Kobayashi, R.; Normand, J.; Raghavachari, K.; Rendell, A.; Burant, J. C.; Iyengar, S. S.; Tomasi, J.; Cossi, M.; Rega, N.; Millam, J. M.; Klene, M.; Knox, J. E.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Martin, R. L.; Morokuma, K.; Zakrzewski, V. G.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Dapprich, S.; Daniels, A. D.; Farkas, \u00d6.; Foresman, J. B.; Ortiz, J. V.; Cioslowski, J.; Fox, D. J.\n                      Gaussian 09\n                      , Revision D.01; Gaussian Inc.: Wallingford CT, 2009."},{"key":"ref35\/cit35","unstructured":"Rowley, C. NAMD\u2013TorchANI interface scripts. 2019, https:\/\/github.com\/RowleyGroup\/NNP-MM (accessed on Oct 30, 2020)."},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRev.46.618"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1039\/b415208e"},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.1039\/b508541a"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.1002\/wcms.81"},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.1063\/1.5011798"},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1063\/5.0014475"},{"key":"ref42\/cit42","doi-asserted-by":"publisher","DOI":"10.1021\/jz500737m"},{"key":"ref43\/cit43","doi-asserted-by":"publisher","DOI":"10.1063\/1.2198824"},{"key":"ref44\/cit44","doi-asserted-by":"publisher","DOI":"10.1063\/1.2829861"},{"key":"ref45\/cit45","doi-asserted-by":"publisher","DOI":"10.1021\/ct9004432"},{"key":"ref46\/cit46","doi-asserted-by":"publisher","DOI":"10.1016\/0021-9991(77)90121-8"},{"key":"ref47\/cit47","doi-asserted-by":"publisher","DOI":"10.1002\/wcms.66"},{"key":"ref48\/cit48","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.540130812"},{"key":"ref49\/cit49","doi-asserted-by":"publisher","DOI":"10.1016\/0010-4655(95)00053-i"},{"key":"ref50\/cit50","unstructured":"Grossfield, A. WHAM: The Weighted Histogram Analysis Method, version 2.0.6. 2018, http:\/\/membrane.urmc.rochester.edu\/content\/wham (accessed Oct 30, 2020)."},{"key":"ref51\/cit51","doi-asserted-by":"publisher","DOI":"10.1016\/s1474-4422(16)00018-1"},{"key":"ref52\/cit52","doi-asserted-by":"publisher","DOI":"10.1016\/s0031-8914(40)90098-2"},{"key":"ref53\/cit53","doi-asserted-by":"publisher","DOI":"10.1021\/ja00092a048"},{"key":"ref54\/cit54","doi-asserted-by":"publisher","DOI":"10.7717\/peerj.5472"},{"key":"ref55\/cit55","doi-asserted-by":"publisher","DOI":"10.1021\/j100303a019"},{"key":"ref56\/cit56","doi-asserted-by":"publisher","DOI":"10.1088\/1367-2630\/7\/1\/034"},{"key":"ref57\/cit57","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.6b00747"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.0c00904","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,4,25]],"date-time":"2023-04-25T23:40:55Z","timestamp":1682466055000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.0c00904"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2020,12,2]]},"references-count":57,"journal-issue":{"issue":"12","published-print":{"date-parts":[[2020,12,28]]}},"alternative-id":["10.1021\/acs.jcim.0c00904"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.0c00904","relation":{"has-preprint":[{"id-type":"doi","id":"10.26434\/chemrxiv.12780056","asserted-by":"object"},{"id-type":"doi","id":"10.26434\/chemrxiv.12780056.v1","asserted-by":"object"},{"id-type":"doi","id":"10.26434\/chemrxiv.12780056.v2","asserted-by":"object"}]},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2020,12,2]]}}}