{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,12,9]],"date-time":"2025-12-09T11:32:49Z","timestamp":1765279969919,"version":"3.46.0"},"reference-count":102,"publisher":"American Chemical Society (ACS)","license":[{"start":{"date-parts":[[2025,11,27]],"date-time":"2025-11-27T00:00:00Z","timestamp":1764201600000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/100000001","name":"National Science Foundation","doi-asserted-by":"publisher","award":["CHE-2018427","CHE-2216858","CHE-2320718","CHE-2349555","CHE-2404379"],"award-info":[{"award-number":["CHE-2018427","CHE-2216858","CHE-2320718","CHE-2349555","CHE-2404379"]}],"id":[{"id":"10.13039\/100000001","id-type":"DOI","asserted-by":"publisher"}]},{"name":"South Carolina IDeA Network of Biomedical Research Excellence","award":["P20GM1013499"],"award-info":[{"award-number":["P20GM1013499"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["ACS Omega"],"DOI":"10.1021\/acsomega.5c07656","type":"journal-article","created":{"date-parts":[[2025,11,28]],"date-time":"2025-11-28T04:45:26Z","timestamp":1764305126000},"source":"Crossref","is-referenced-by-count":0,"title":["Quantum Chemical Exploration of Fentanyl and Its Analogs: Conformational Landscapes and Energetics in Solution"],"prefix":"10.1021","author":[{"given":"Kimberlyn A.","family":"McKnight","sequence":"first","affiliation":[{"name":"Department of Chemistry, Furman University, 3300 Poinsett Highway, Greenville, South Carolina 29613, United States"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"E. Liyah","family":"Reed","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Furman University, 3300 Poinsett Highway, Greenville, South Carolina 29613, United States"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1759-2594","authenticated-orcid":true,"given":"Caroline S.","family":"Glick","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Furman University, 3300 Poinsett Highway, Greenville, South Carolina 29613, United States"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Leah A.","family":"Juechter","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Furman University, 3300 Poinsett Highway, Greenville, South Carolina 29613, United States"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Cristina A.","family":"Guevara","sequence":"additional","affiliation":[{"name":"Department of Chemistry and Biochemistry, California State University, Los Angeles, 5151 State University Drive, Los Angeles, California 90032, United States"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4306-7091","authenticated-orcid":true,"given":"Caitlin E.","family":"Scott","sequence":"additional","affiliation":[{"name":"Department of Chemistry and Biochemistry, California State University, Los Angeles, 5151 State University Drive, Los Angeles, California 90032, United States"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1287-8585","authenticated-orcid":true,"given":"George C.","family":"Shields","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Furman University, 3300 Poinsett Highway, Greenville, South Carolina 29613, United States"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"316","published-online":{"date-parts":[[2025,11,27]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1177\/2049463712438493"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1001\/jamapediatrics.2023.0793"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1124\/jpet.105.087254"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1016\/j.cell.2022.09.041"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1124\/jpet.112.201616"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1016\/j.pain.2014.06.011"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1016\/j.cell.2017.10.035"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1021\/acschemneuro.3c00750"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1111\/bph.15004"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1038\/s41386-021-01054-x"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.7554\/eLife.62552"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.3390\/molecules25173870"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1038\/35047086"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1093\/jat\/bkw129"},{"key":"ref15\/cit15","first-page":"366","volume-title":"Methods in Neurosciences","volume":"25","author":"Ballesteros J. A.","year":"1995"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.3390\/ijms222413353"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1038\/nature14886"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1038\/s41586-018-0219-7"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1007\/s00894-019-3999-2"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpcb.4c05214"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1016\/j.csbj.2022.05.013"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.3987\/com-94-s(b)70"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1007\/BF01262807"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.0c00185"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1021\/jm9903702"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.1c00667"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1007\/s11696-017-0136-5"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.3390\/ijms231810321"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1038\/s41598-021-83536-y"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1002\/dta.2822"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpca.5c04923"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1002\/wcms.1662"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1039\/C9CP06869D"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.8b01176"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.9b00143"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1021\/ja00172a038"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1021\/jp961992r"},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.3791\/60964"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpca.1c05466"},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.1039\/b810189b"},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1063\/1.2834918"},{"key":"ref42\/cit42","doi-asserted-by":"publisher","DOI":"10.1063\/1.1674902"},{"key":"ref43\/cit43","doi-asserted-by":"publisher","DOI":"10.1063\/1.1677527"},{"key":"ref44\/cit44","doi-asserted-by":"publisher","DOI":"10.1007\/BF00533485"},{"key":"ref45\/cit45","doi-asserted-by":"publisher","DOI":"10.1063\/1.444267"},{"key":"ref46\/cit46","doi-asserted-by":"publisher","DOI":"10.1063\/1.447079"},{"key":"ref47\/cit47","unstructured":"Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.\n                      Gaussian 16\n                      ; Gaussian Inc: Wallingford, CT, 2016."},{"key":"ref48\/cit48","doi-asserted-by":"publisher","DOI":"10.1021\/jp810292n"},{"key":"ref49\/cit49","doi-asserted-by":"publisher","DOI":"10.1021\/jp402117c"},{"key":"ref50\/cit50","doi-asserted-by":"publisher","DOI":"10.1039\/c0cp02784g"},{"key":"ref51\/cit51","doi-asserted-by":"publisher","DOI":"10.1016\/j.carres.2017.05.003"},{"key":"ref52\/cit52","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.6b00546"},{"key":"ref53\/cit53","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpca.1c00872"},{"key":"ref54\/cit54","doi-asserted-by":"publisher","DOI":"10.1103\/RevModPhys.79.291"},{"key":"ref55\/cit55","doi-asserted-by":"publisher","DOI":"10.1016\/j.ccr.2008.05.014"},{"key":"ref56\/cit56","doi-asserted-by":"publisher","DOI":"10.1063\/1.3173827"},{"key":"ref57\/cit57","doi-asserted-by":"publisher","DOI":"10.1021\/ar800241t"},{"key":"ref58\/cit58","doi-asserted-by":"publisher","DOI":"10.1063\/1.3086717"},{"key":"ref59\/cit59","doi-asserted-by":"publisher","DOI":"10.1063\/1.4773581"},{"key":"ref60\/cit60","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.5b00359"},{"key":"ref61\/cit61","doi-asserted-by":"publisher","DOI":"10.1021\/ct501129s"},{"key":"ref62\/cit62","doi-asserted-by":"publisher","DOI":"10.1063\/1.4821834"},{"key":"ref63\/cit63","doi-asserted-by":"publisher","DOI":"10.1063\/1.4939030"},{"key":"ref64\/cit64","doi-asserted-by":"publisher","DOI":"10.1063\/1.4979993"},{"key":"ref65\/cit65","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.7b00260"},{"key":"ref66\/cit66","doi-asserted-by":"publisher","DOI":"10.1063\/1.5011798"},{"key":"ref67\/cit67","doi-asserted-by":"publisher","DOI":"10.1063\/1.456153"},{"key":"ref68\/cit68","doi-asserted-by":"publisher","DOI":"10.1063\/1.462569"},{"key":"ref69\/cit69","doi-asserted-by":"publisher","DOI":"10.1063\/1.473863"},{"key":"ref70\/cit70","doi-asserted-by":"publisher","DOI":"10.1002\/wcms.1606"},{"key":"ref71\/cit71","unstructured":"Kanchanakungwankul, S.; Bao, J. L.; Alecu, I. M.; Lynch, B. J.; Zhao, Y.; Truhlar, D. G. Database of Frequency Scale Factors for Electronic Model Chemistries. https:\/\/comp.chem.umn.edu\/freqscale\/210722_Database_of_Freq_Scale_Factors_v5.pdf, 2021. (accessed May 12, 2025)."},{"key":"ref72\/cit72","unstructured":"THERMO.PL\n                      ; NIST. 2002."},{"key":"ref73\/cit73","first-page":"63","volume-title":"Free Energy Calculations in Rational Drug Design","author":"Cramer C. J.","year":"2001"},{"key":"ref74\/cit74","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.20696"},{"key":"ref75\/cit75","doi-asserted-by":"publisher","DOI":"10.1021\/ct2003308"},{"key":"ref76\/cit76","doi-asserted-by":"publisher","DOI":"10.1063\/1.1637580"},{"key":"ref77\/cit77","doi-asserted-by":"publisher","DOI":"10.1063\/1.1824881"},{"key":"ref78\/cit78","doi-asserted-by":"publisher","DOI":"10.1021\/jp054958y"},{"key":"ref79\/cit79","doi-asserted-by":"publisher","DOI":"10.1021\/jp2119026"},{"key":"ref80\/cit80","doi-asserted-by":"publisher","DOI":"10.1021\/jp3054394"},{"key":"ref81\/cit81","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpca.6b04452"},{"key":"ref82\/cit82","doi-asserted-by":"publisher","DOI":"10.1002\/wcms.1168"},{"key":"ref83\/cit83","doi-asserted-by":"publisher","DOI":"10.1021\/jp0469517"},{"key":"ref84\/cit84","doi-asserted-by":"publisher","DOI":"10.2116\/xraystruct.25.83"},{"key":"ref85\/cit85","doi-asserted-by":"publisher","DOI":"10.1107\/S2052520616003954"},{"key":"ref86\/cit86","doi-asserted-by":"publisher","DOI":"10.1063\/5.0213317"},{"key":"ref87\/cit87","doi-asserted-by":"publisher","DOI":"10.1002\/qua.24481"},{"key":"ref88\/cit88","unstructured":"Schr\u00f6dinger\nRelease 2024\u20131\n                      ; Jaguar, Schr\u00f6dinger,\nLLC: New York, NY, 2024."},{"key":"ref89\/cit89","doi-asserted-by":"publisher","DOI":"10.1021\/ja00105a030"},{"key":"ref90\/cit90","unstructured":"Proceedings of the 2006 ACM\/IEEE conference on\nSupercomputing\n                      ; Association for Computing\nMachinery, 2006."},{"volume-title":"Schr\u00f6dinger Release 2024\u20131: Desmond Molecular Dynamics System","year":"2024","author":"Shaw D. E.","key":"ref91\/cit91"},{"key":"ref92\/cit92","doi-asserted-by":"publisher","DOI":"10.1063\/1.1683075"},{"key":"ref93\/cit93","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.1c00302"},{"key":"ref94\/cit94","doi-asserted-by":"publisher","DOI":"10.1063\/1.447334"},{"key":"ref95\/cit95","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevA.31.1695"},{"key":"ref96\/cit96","doi-asserted-by":"publisher","DOI":"10.1080\/00268979600100761"},{"key":"ref97\/cit97","doi-asserted-by":"publisher","DOI":"10.1126\/science.1136800"},{"key":"ref98\/cit98","unstructured":"Schr\u00f6dinger, L. The PyMOL Molecular Graphics System, Version \u223c 1.8. 2015."},{"key":"ref99\/cit99","doi-asserted-by":"publisher","DOI":"10.1021\/jp809062x"},{"key":"ref100\/cit100","doi-asserted-by":"publisher","DOI":"10.1016\/j.molstruc.2016.09.027"},{"key":"ref101\/cit101","doi-asserted-by":"publisher","DOI":"10.18833\/spur\/3\/2\/1"},{"key":"ref102\/cit102","doi-asserted-by":"publisher","DOI":"10.1002\/qua.26274"}],"container-title":["ACS Omega"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acsomega.5c07656","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acsomega.5c07656","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,12,9]],"date-time":"2025-12-09T11:15:36Z","timestamp":1765278936000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acsomega.5c07656"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2025,11,27]]},"references-count":102,"alternative-id":["10.1021\/acsomega.5c07656"],"URL":"https:\/\/doi.org\/10.1021\/acsomega.5c07656","relation":{},"ISSN":["2470-1343","2470-1343"],"issn-type":[{"type":"print","value":"2470-1343"},{"type":"electronic","value":"2470-1343"}],"subject":[],"published":{"date-parts":[[2025,11,27]]},"article-number":"acsomega.5c07656"}}