{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,4,12]],"date-time":"2026-04-12T16:49:15Z","timestamp":1776012555073,"version":"3.50.1"},"reference-count":95,"publisher":"American Chemical Society (ACS)","issue":"12","license":[{"start":{"date-parts":[[2020,12,9]],"date-time":"2020-12-09T00:00:00Z","timestamp":1607472000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2020,12,9]],"date-time":"2020-12-09T00:00:00Z","timestamp":1607472000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2020,12,9]],"date-time":"2020-12-09T00:00:00Z","timestamp":1607472000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"funder":[{"DOI":"10.13039\/501100011019","name":"Nemzeti Kutat?si Fejleszt?si ?s Innov?ci?s Hivatal","doi-asserted-by":"publisher","award":["2017-1.2.1-NKP-2017-00002"],"award-info":[{"award-number":["2017-1.2.1-NKP-2017-00002"]}],"id":[{"id":"10.13039\/501100011019","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100011019","name":"Nemzeti Kutat?si Fejleszt?si ?s Innov?ci?s Hivatal","doi-asserted-by":"publisher","award":["K111862"],"award-info":[{"award-number":["K111862"]}],"id":[{"id":"10.13039\/501100011019","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100011019","name":"Nemzeti Kutat?si Fejleszt?si ?s Innov?ci?s Hivatal","doi-asserted-by":"publisher","award":["K116904"],"award-info":[{"award-number":["K116904"]}],"id":[{"id":"10.13039\/501100011019","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.0c00834","type":"journal-article","created":{"date-parts":[[2020,12,9]],"date-time":"2020-12-09T19:45:15Z","timestamp":1607543115000},"page":"6579-6594","source":"Crossref","is-referenced-by-count":39,"title":["Affinity and Selectivity Assessment of Covalent Inhibitors by Free Energy Calculations"],"prefix":"10.1021","volume":"60","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-1022-3294","authenticated-orcid":true,"given":"Levente M.","family":"Mihalovits","sequence":"first","affiliation":[{"name":"Medicinal Chemistry Research Group, Research Centre for Natural Sciences, Magyar Tud\u00f3sok K\u00f6r\u00fatja 2, Budapest 1117, Hungary"}]},{"given":"Gy\u00f6rgy G.","family":"Ferenczy","sequence":"additional","affiliation":[{"name":"Medicinal Chemistry Research Group, Research Centre for Natural Sciences, Magyar Tud\u00f3sok K\u00f6r\u00fatja 2, Budapest 1117, Hungary"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1039-7809","authenticated-orcid":true,"given":"Gy\u00f6rgy M.","family":"Keser\u0171","sequence":"additional","affiliation":[{"name":"Medicinal Chemistry Research Group, Research Centre for Natural Sciences, Magyar Tud\u00f3sok K\u00f6r\u00fatja 2, Budapest 1117, Hungary"}]}],"member":"316","published-online":{"date-parts":[[2020,12,9]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.4155\/fmc.10.21"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1016\/j.bmcl.2013.10.003"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1038\/nature18002"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1002\/cmdc.201900107"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1016\/j.drudis.2018.01.035"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1016\/j.cbpa.2014.10.021"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1002\/anie.201601091"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1093\/oxfordjournals.molbev.a026406"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.2174\/1568026616666160719163839"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1146\/annurev-biophys-070816-033654"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.7b00564"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1021\/acsomega.9b04233"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.9b00362"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1039\/C9SC03754C"},{"key":"ref15\/cit15","first-page":"201","volume-title":"Methods in Molecular Biology","volume":"2022","author":"Wang L.","year":"2019"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.5b01684"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1038\/s41570-018-0148"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1021\/bi400215w"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.8b01142"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.8b00261"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1039\/C7CS00220C"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.5b01018"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1021\/jm501412a"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.7b00553"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1021\/ci500720e"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.6b03052"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.9b00847"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.8b00959"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.7b08938"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.9b00268"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1038\/nrd.2016.139"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.2174\/1389557516666160321114917"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pone.0215963"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1615\/CritRevImmunol.2018025184"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.4103\/2321-3868.135483"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.1404639111"},{"key":"ref37\/cit37","unstructured":"Schr\u00f6dinger Release 2020-1:\nMaestro, Schr\u00f6dinger, LLC: New York, NY, 2020."},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-013-9644-8"},{"key":"ref39\/cit39","unstructured":"Schr\u00f6dinger Release 2020-1:\nProtein Preparation Wizard; Epik, Schr\u00f6dinger,\nLLC: New York, NY, 2016; Impact, Schr\u00f6dinger, LLC, New York, NY, 2016;\nPrime, Schr\u00f6dinger, LLC, New York, NY, 2020."},{"key":"ref40\/cit40","unstructured":"Case, D. A. A.; Ben-Shalom, I. Y.; Brozell, S. R. R.; Cerutti, D. S. S.; Cheatham, T. E.; Cruzeiro, V. W. D.; Darden, T. A. A.; Duke, R. E. E.; Ghoreishi, D.; Gilson, M. K. K.; Gohlke, H.; Goetz, A. W. W.; Greene, D.; Harris, R.; Homeyer, N.; Izadi, S.; Kovalenko, A.; Kurtzman, T.; Lee, T. S. S.; LeGra, S.; Kollman, P. A. A.; Cheatham, T. E.; Cruzeiro, I. V. W. D.; Darden, T. A. A.; Duke, R. E. E.; Ghoreishi, D.; Gilson, M. K. K.; Gohlke, H.; Goetz, A. W. W.; Greene, D.; Harris, R.; Homeyer, N.; Huang, Y.; Izadi, S.; Kovalenko, A.; Kurtzmann, T.; Lee, T. S. S.; LeGrand, S.; Li, P.; Lin, C.; Liu, J.; Luchko, T.; Luo, R.; Mermelstein, D. J.; Merz, K. M.; Miao, Y.; Monard, G.; Nguyen, C.; Omelyan, I.; Onufriev, A.; Pan, F.; Qi, R.; Roe, D. R.; Roitberg, A.; Sagui, C.; Schott-Verdugo, S.; Shen, J.; Simmerling, C. L.; Smith, J.; Salomon-Ferrer, R.; Swails, J.; Walker, R. C.; Wang, J.; Wei, H.; Wolf, R. M.; Wu, X.; Xiao, L.; York, D. M.; Kollman, P. A. A. AMBER; University of California: San Francisco, 2018."},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1021\/ml300327z"},{"key":"ref42\/cit42","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.6b01694"},{"key":"ref43\/cit43","doi-asserted-by":"publisher","DOI":"10.1111\/j.1747-0285.2010.00993.x"},{"key":"ref44\/cit44","doi-asserted-by":"publisher","DOI":"10.1111\/j.1747-0285.2011.01230.x"},{"key":"ref45\/cit45","doi-asserted-by":"publisher","DOI":"10.1124\/mol.116.107037"},{"key":"ref46\/cit46","doi-asserted-by":"publisher","DOI":"10.1002\/prot.10613"},{"key":"ref47\/cit47","doi-asserted-by":"publisher","DOI":"10.1016\/S0022-2836(02)00470-9"},{"key":"ref48\/cit48","unstructured":"Schr\u00f6dinger Release 2020-1: Prime, Schr\u00f6dinger, LLC: New\nYork, NY, 2020."},{"key":"ref49\/cit49","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.5b01082"},{"key":"ref50\/cit50","doi-asserted-by":"publisher","DOI":"10.1016\/0021-9991(77)90098-5"},{"key":"ref51\/cit51","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.8b00825"},{"key":"ref52\/cit52","unstructured":"AMBER tutorial to Thermodynamic\nIntegration."},{"key":"ref53\/cit53","doi-asserted-by":"publisher","DOI":"10.1021\/ct300911a"},{"key":"ref54\/cit54","unstructured":"Sarazyn, J. (12) Patent Application Publication (10) Pub. No.: US 2014\/0332121 A1 Eiongation (%) Patent Application Publication, 2014; Vol. 1, p 33."},{"key":"ref55\/cit55","doi-asserted-by":"publisher","DOI":"10.1063\/1.445869"},{"key":"ref56\/cit56","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.9b00691"},{"key":"ref57\/cit57","doi-asserted-by":"publisher","DOI":"10.1021\/tx100172x"},{"key":"ref58\/cit58","doi-asserted-by":"publisher","DOI":"10.1016\/0021-9991(77)90121-8"},{"key":"ref59\/cit59","doi-asserted-by":"publisher","DOI":"10.1021\/ct100684s"},{"key":"ref60\/cit60","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.5b00255"},{"key":"ref61\/cit61","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.20035"},{"key":"ref62\/cit62","first-page":"39","volume-title":"Computational Molecular Dynamics: Challenges, Methods, Ideas","author":"Izrailev S.","year":"2011"},{"key":"ref63\/cit63","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.540130812"},{"key":"ref64\/cit64","unstructured":"Grossfield, A. WHAM: An Implementation of the Weighted Histogram Analysis Method; University of Rochester, 2011."},{"key":"ref65\/cit65","doi-asserted-by":"publisher","DOI":"10.1002\/qua.24481"},{"key":"ref66\/cit66","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.6b00805"},{"key":"ref67\/cit67","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.7b00537"},{"key":"ref68\/cit68","doi-asserted-by":"publisher","DOI":"10.1021\/jp012533f"},{"key":"ref69\/cit69","doi-asserted-by":"publisher","DOI":"10.1021\/acsmedchemlett.6b00373"},{"key":"ref70\/cit70","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.1313733111"},{"key":"ref71\/cit71","doi-asserted-by":"crossref","DOI":"10.1007\/978-94-017-9257-8","volume-title":"Application of Computational Techniques in Pharmacy and Medicine","volume":"17","author":"Gorb L.","year":"2014"},{"key":"ref72\/cit72","doi-asserted-by":"publisher","DOI":"10.1177\/1087057116671509"},{"key":"ref73\/cit73","doi-asserted-by":"publisher","DOI":"10.1021\/ja512751q"},{"key":"ref74\/cit74","doi-asserted-by":"publisher","DOI":"10.1016\/j.jes.2017.04.027"},{"key":"ref75\/cit75","doi-asserted-by":"publisher","DOI":"10.1021\/bi501551g"},{"key":"ref76\/cit76","doi-asserted-by":"publisher","DOI":"10.1021\/ja039788m"},{"key":"ref77\/cit77","unstructured":"http:\/\/Biophysics.Cs.vt.Edu\/Index.Php (accessed Sept 15, 2020)."},{"key":"ref78\/cit78","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.24866"},{"key":"ref79\/cit79","doi-asserted-by":"publisher","DOI":"10.1038\/s41598-018-25471-z"},{"key":"ref80\/cit80","doi-asserted-by":"publisher","DOI":"10.1039\/C9CP02248A"},{"key":"ref81\/cit81","doi-asserted-by":"publisher","DOI":"10.1021\/acs.biochem.7b00271"},{"key":"ref82\/cit82","doi-asserted-by":"publisher","DOI":"10.1021\/acs.biochem.9b00293"},{"key":"ref83\/cit83","doi-asserted-by":"publisher","DOI":"10.1021\/ct400773k"},{"key":"ref84\/cit84","doi-asserted-by":"publisher","DOI":"10.1021\/jo200761w"},{"key":"ref85\/cit85","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.26064"},{"key":"ref86\/cit86","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.9b01138"},{"key":"ref87\/cit87","doi-asserted-by":"publisher","DOI":"10.1021\/jm301190s"},{"key":"ref88\/cit88","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.8b00462"},{"key":"ref89\/cit89","doi-asserted-by":"publisher","DOI":"10.1021\/jp074167r"},{"key":"ref90\/cit90","doi-asserted-by":"publisher","DOI":"10.1002\/chem.201703867"},{"key":"ref91\/cit91","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.7b01120"},{"key":"ref92\/cit92","doi-asserted-by":"publisher","DOI":"10.7717\/peerj.1994"},{"key":"ref93\/cit93","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.7b00855"},{"key":"ref94\/cit94","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.6b01881"},{"key":"ref95\/cit95","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-020-00290-5"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.0c00834","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,4,26]],"date-time":"2023-04-26T03:42:40Z","timestamp":1682480560000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.0c00834"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2020,12,9]]},"references-count":95,"journal-issue":{"issue":"12","published-print":{"date-parts":[[2020,12,28]]}},"alternative-id":["10.1021\/acs.jcim.0c00834"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.0c00834","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2020,12,9]]}}}