{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,4,30]],"date-time":"2026-04-30T16:39:14Z","timestamp":1777567154956,"version":"3.51.4"},"reference-count":97,"publisher":"American Chemical Society (ACS)","issue":"15","license":[{"start":{"date-parts":[[2025,7,29]],"date-time":"2025-07-29T00:00:00Z","timestamp":1753747200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/100000165","name":"Division of Chemistry","doi-asserted-by":"publisher","award":["CHE-2050541"],"award-info":[{"award-number":["CHE-2050541"]}],"id":[{"id":"10.13039\/100000165","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100000050","name":"National Heart, Lung, and Blood Institute","doi-asserted-by":"publisher","award":["Z01 HL001051-26"],"award-info":[{"award-number":["Z01 HL001051-26"]}],"id":[{"id":"10.13039\/100000050","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100002418","name":"Intel Corporation","doi-asserted-by":"publisher","id":[{"id":"10.13039\/100002418","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100000105","name":"Office of Advanced Cyberinfrastructure","doi-asserted-by":"publisher","award":["2209718"],"award-info":[{"award-number":["2209718"]}],"id":[{"id":"10.13039\/100000105","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100000105","name":"Office of Advanced Cyberinfrastructure","doi-asserted-by":"publisher","award":["2435622"],"award-info":[{"award-number":["2435622"]}],"id":[{"id":"10.13039\/100000105","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100000105","name":"Office of Advanced Cyberinfrastructure","doi-asserted-by":"publisher","award":["OAC-2209717"],"award-info":[{"award-number":["OAC-2209717"]}],"id":[{"id":"10.13039\/100000105","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100014219","name":"National Science Fund for Distinguished Young Scholars","doi-asserted-by":"publisher","award":["22225304"],"award-info":[{"award-number":["22225304"]}],"id":[{"id":"10.13039\/501100014219","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100000002","name":"National Institutes of Health","doi-asserted-by":"publisher","award":["ITR\/AP 0121361"],"award-info":[{"award-number":["ITR\/AP 0121361"]}],"id":[{"id":"10.13039\/100000002","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100000002","name":"National Institutes of Health","doi-asserted-by":"publisher","award":["ITR\/AP 2001-0759-02"],"award-info":[{"award-number":["ITR\/AP 2001-0759-02"]}],"id":[{"id":"10.13039\/100000002","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100000057","name":"National Institute of General Medical Sciences","doi-asserted-by":"publisher","award":["GM066248"],"award-info":[{"award-number":["GM066248"]}],"id":[{"id":"10.13039\/100000057","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100000057","name":"National Institute of General Medical Sciences","doi-asserted-by":"publisher","award":["GM107104"],"award-info":[{"award-number":["GM107104"]}],"id":[{"id":"10.13039\/100000057","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100000057","name":"National Institute of General Medical Sciences","doi-asserted-by":"publisher","award":["GM107485"],"award-info":[{"award-number":["GM107485"]}],"id":[{"id":"10.13039\/100000057","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100000057","name":"National Institute of General Medical Sciences","doi-asserted-by":"publisher","award":["GM130641"],"award-info":[{"award-number":["GM130641"]}],"id":[{"id":"10.13039\/100000057","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100000057","name":"National Institute of General Medical Sciences","doi-asserted-by":"publisher","award":["GM149874"],"award-info":[{"award-number":["GM149874"]}],"id":[{"id":"10.13039\/100000057","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100000057","name":"National Institute of General Medical Sciences","doi-asserted-by":"publisher","award":["NHLBI Z01 HL001051-26"],"award-info":[{"award-number":["NHLBI Z01 HL001051-26"]}],"id":[{"id":"10.13039\/100000057","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100000057","name":"National Institute of General Medical Sciences","doi-asserted-by":"publisher","award":["R01GM098818"],"award-info":[{"award-number":["R01GM098818"]}],"id":[{"id":"10.13039\/100000057","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100004311","name":"Advanced Micro Devices","doi-asserted-by":"publisher","id":[{"id":"10.13039\/100004311","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2025,8,11]]},"DOI":"10.1021\/acs.jcim.5c01063","type":"journal-article","created":{"date-parts":[[2025,7,29]],"date-time":"2025-07-29T13:35:35Z","timestamp":1753796135000},"page":"7835-7843","source":"Crossref","is-referenced-by-count":73,"title":["Recent Developments in Amber Biomolecular Simulations"],"prefix":"10.1021","volume":"65","author":[{"given":"David A.","family":"Case","sequence":"first","affiliation":[{"name":"Department of Chemistry and Chemical Biology","place":["Piscataway, United States"]},{"name":"Rutgers University","place":["Piscataway, United States"]}]},{"given":"David S.","family":"Cerutti","sequence":"additional","affiliation":[{"name":"Department of Chemistry and Chemical Biology","place":["Piscataway, United States"]},{"name":"Rutgers University","place":["Piscataway, United States"]}]},{"given":"Vin\u00edcius Wilian D.","family":"Cruzeiro","sequence":"additional","affiliation":[{"name":"Department of Chemistry, The University of Florida, 440 Leigh Hall, Gainesville, Florida 32611-7200, United States"}]},{"given":"Thomas A.","family":"Darden","sequence":"additional","affiliation":[{"name":"National Institute of Environmental Health Sciences, 111 TW Alexander Dr., Durham, North Carolina 27709, United States"}]},{"given":"Robert E.","family":"Duke","sequence":"additional","affiliation":[{"name":"National Institute of Environmental Health Sciences, 111 TW Alexander Dr., Durham, North Carolina 27709, United States"},{"name":"Department of Chemistry","place":["Chapel Hill, United States"]},{"name":"University of North Carolina at Chapel Hill","place":["Chapel Hill, United States"]}]},{"given":"Mahdieh","family":"Ghazimirsaeed","sequence":"additional","affiliation":[{"name":"Advanced Micro Devices Inc.","place":["Austin, United States"]}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0581-8605","authenticated-orcid":true,"given":"George M.","family":"Giamba\u015fu","sequence":"additional","affiliation":[{"name":"Laboratory for Biomolecular Simulation Research, Institute for Quantitative Biomedicine and Department of Chemistry and Chemical Biology","place":["Piscataway, United States"]},{"name":"Rutgers University","place":["Piscataway, United States"]}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0653-9168","authenticated-orcid":true,"given":"Timothy J.","family":"Giese","sequence":"additional","affiliation":[{"name":"Laboratory for Biomolecular Simulation Research, Institute for Quantitative Biomedicine and Department of Chemistry and Chemical Biology","place":["Piscataway, United States"]},{"name":"Rutgers University","place":["Piscataway, United States"]}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8048-6906","authenticated-orcid":true,"given":"Andreas W.","family":"G\u00f6tz","sequence":"additional","affiliation":[{"name":"San Diego Supercomputer Center","place":["La Jolla, United States"]},{"name":"University of California San Diego","place":["La Jolla, United States"]}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1130-6457","authenticated-orcid":true,"given":"Julie A.","family":"Harris","sequence":"additional","affiliation":[{"name":"Department of Pharmaceutical Sciences","place":["Baltimore, United States"]},{"name":"University of Maryland School of Pharmacy","place":["Baltimore, United States"]}]},{"given":"Koushik","family":"Kasavajhala","sequence":"additional","affiliation":[{"name":"Laufer Center for Physical and Quantitative Biology","place":["Stony Brook, United States"]},{"name":"Stony Brook University","place":["Stony Brook, United States"]},{"name":"Department of Chemistry","place":["Stony Brook, United States"]},{"name":"Stony Brook University","place":["Stony Brook, United States"]}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2110-2279","authenticated-orcid":true,"given":"Tai-Sung","family":"Lee","sequence":"additional","affiliation":[{"name":"Laboratory for Biomolecular Simulation Research, Institute for Quantitative Biomedicine and Department of Chemistry and Chemical Biology","place":["Piscataway, United States"]},{"name":"Rutgers University","place":["Piscataway, United States"]}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7947-3887","authenticated-orcid":true,"given":"Zhen","family":"Li","sequence":"additional","affiliation":[{"name":"Department of Chemistry and Department of Biochemistry and Molecular Biology","place":["East Lansing, United States"]},{"name":"Michigan State University","place":["East Lansing, United States"]},{"name":"Cleveland Clinic, Lerner Research Institute, 9620 Carnegie Avenue, N Building, Cleveland, Ohio 44106, United States"}]},{"given":"Charles","family":"Lin","sequence":"additional","affiliation":[{"name":"Cold Start Therapeutics","place":["San Diego, United States"]}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2906-5858","authenticated-orcid":true,"given":"Jian","family":"Liu","sequence":"additional","affiliation":[{"name":"Beijing National Laboratory for Molecular Sciences, Institute of Theoretical and Computational Chemistry, College of Chemistry and Molecular Engineering","place":["Beijing, China"]},{"name":"Peking University","place":["Beijing, China"]}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3714-1395","authenticated-orcid":true,"given":"Yinglong","family":"Miao","sequence":"additional","affiliation":[{"name":"Department of Pharmacology and Computational Medicine Program","place":["Chapel Hill, United States"]},{"name":"University of North Carolina\u2212Chapel Hill","place":["Chapel Hill, United States"]}]},{"given":"Romelia","family":"Salomon-Ferrrer","sequence":"additional","affiliation":[{"name":"San Diego Supercomputer Center","place":["La Jolla, United States"]},{"name":"University of California San Diego","place":["La Jolla, United States"]}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3234-0769","authenticated-orcid":true,"given":"Jana","family":"Shen","sequence":"additional","affiliation":[{"name":"Department of Pharmaceutical Sciences","place":["Baltimore, United States"]},{"name":"University of Maryland School of Pharmacy","place":["Baltimore, United States"]}]},{"given":"Ryan","family":"Snyder","sequence":"additional","affiliation":[{"name":"Laboratory for Biomolecular Simulation Research, Institute for Quantitative Biomedicine and Department of Chemistry and Chemical Biology","place":["Piscataway, United States"]},{"name":"Rutgers University","place":["Piscataway, United States"]}]},{"given":"Jason","family":"Swails","sequence":"additional","affiliation":[{"name":"Iambic Therapeutics, 5627 Oberlin Drive, Suite 120, San Diego, California 92121, United States"}]},{"given":"Ross C.","family":"Walker","sequence":"additional","affiliation":[{"name":"San Diego Supercomputer Center","place":["La Jolla, United States"]},{"name":"University of California San Diego","place":["La Jolla, United States"]},{"name":"Department of Chemistry and Biochemistry, University of California\u2212San Diego, 9500 Gilman Drive, La Jolla, California 92093, United States"}]},{"given":"Jinan","family":"Wang","sequence":"additional","affiliation":[{"name":"Department of Pharmacology and Computational Medicine Program","place":["Chapel Hill, United States"]},{"name":"University of North Carolina\u2212Chapel Hill","place":["Chapel Hill, United States"]}]},{"given":"Xiongwu","family":"Wu","sequence":"additional","affiliation":[{"name":"Laboratory of Computational Biology, National Heart, Lung, and Blood Institute (NHLBI)","place":["Bethesda, United States"]},{"name":"National Institutes of Health (NIH)","place":["Bethesda, United States"]}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1515-8172","authenticated-orcid":true,"given":"Jinzhe","family":"Zeng","sequence":"additional","affiliation":[{"name":"Laboratory for Biomolecular Simulation Research, Institute for Quantitative Biomedicine and Department of Chemistry and Chemical Biology","place":["Piscataway, United States"]},{"name":"Rutgers University","place":["Piscataway, United States"]}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0298-3904","authenticated-orcid":true,"given":"Thomas E.","family":"Cheatham III","sequence":"additional","affiliation":[{"name":"Department of Medicinal Chemistry, The University of Utah, 30 South 2000 East, Salt Lake City, Utah 84112, United States"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5834-2447","authenticated-orcid":true,"given":"Daniel R.","family":"Roe","sequence":"additional","affiliation":[{"name":"Laboratory of Computational Biology, National Heart, Lung, and Blood Institute","place":["Bethesda, United States"]},{"name":"National Institutes of Health","place":["Bethesda, United States"]}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3963-8784","authenticated-orcid":true,"given":"Adrian","family":"Roitberg","sequence":"additional","affiliation":[{"name":"Department of Chemistry, The University of Florida, 440 Leigh Hall, Gainesville, Florida 32611-7200, United States"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7252-4730","authenticated-orcid":true,"given":"Carlos","family":"Simmerling","sequence":"additional","affiliation":[{"name":"Laufer Center for Physical and Quantitative Biology","place":["Stony Brook, United States"]},{"name":"Stony Brook University","place":["Stony Brook, United States"]},{"name":"Department of Chemistry","place":["Stony Brook, United States"]},{"name":"Stony Brook University","place":["Stony Brook, United States"]}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9193-7055","authenticated-orcid":true,"given":"Darrin M.","family":"York","sequence":"additional","affiliation":[{"name":"Laboratory for Biomolecular Simulation Research, Institute for Quantitative Biomedicine and Department of Chemistry and Chemical Biology","place":["Piscataway, United States"]},{"name":"Rutgers University","place":["Piscataway, United States"]}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2678-6825","authenticated-orcid":true,"given":"Maria C.","family":"Nagan","sequence":"additional","affiliation":[{"name":"Department of Chemistry","place":["Stony Brook, United States"]},{"name":"Stony Brook University","place":["Stony Brook, United States"]}]},{"suffix":"Jr.","given":"Kenneth M.","family":"Merz","sequence":"additional","affiliation":[{"name":"Department of Chemistry and Department of Biochemistry and Molecular Biology","place":["East Lansing, United States"]},{"name":"Michigan State University","place":["East Lansing, United States"]},{"name":"Cleveland Clinic, Lerner Research Institute, 9620 Carnegie Avenue, N Building, Cleveland, Ohio 44106, United States"}]}],"member":"316","published-online":{"date-parts":[[2025,7,29]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.540020311"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1016\/0010-4655(95)00041-D"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1146\/annurev.biophys.28.1.155"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1063\/1.470117"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.540161110"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.540160907"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.3c01153"},{"key":"ref8\/cit8","first-page":"2","volume-title":"Annual Reports in Computational Chemistry","volume":"6","author":"Xu D.","year":"2010"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1021\/ct400314y"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1021\/ct200909j"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1016\/j.cpc.2012.09.022"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1021\/ct400862k"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1021\/ct500090q"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1021\/ct300284c"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1002\/qua.22405"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1021\/ct400340s"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.8b00462"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.25187"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.7b01175"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.7b00102"},{"key":"ref21\/cit21","unstructured":"Amber Website. https:\/\/ambermd.org (accessed 6\/26\/25)."},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.20139"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1021\/ct401042b"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.6b00552"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.2c00586"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1063\/5.0020458"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.8b00227"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.9b00754"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1021\/ct3010485"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.0c00258"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.8b13248"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1021\/ja808463e"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1063\/1.5027379"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1016\/S0009-2614(97)01198-6"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1016\/S0009-2614(99)01123-9"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1016\/S0009-2614(01)00055-0"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1021\/ct400341p"},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.1021\/ct200153u"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.1002\/prot.23176"},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.8b00935"},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.9b11433"},{"key":"ref42\/cit42","doi-asserted-by":"publisher","DOI":"10.1021\/ct600263e"},{"key":"ref43\/cit43","doi-asserted-by":"publisher","DOI":"10.1021\/jp068335b"},{"key":"ref44\/cit44","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.0c00513"},{"key":"ref45\/cit45","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.2c00065"},{"key":"ref46\/cit46","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.3c00005"},{"key":"ref47\/cit47","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.3c00345"},{"key":"ref48\/cit48","doi-asserted-by":"publisher","DOI":"10.1021\/acsphyschemau.3c00033"},{"key":"ref49\/cit49","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.2c00725"},{"key":"ref50\/cit50","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.4c00464"},{"key":"ref51\/cit51","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.0c00237"},{"key":"ref52\/cit52","doi-asserted-by":"crossref","first-page":"161","DOI":"10.1021\/bk-2021-1397.ch007","volume-title":"Free Energy Methods in Drug Discovery: Current State and Future Directions","volume":"1397","author":"Lee T.-S.","year":"2021"},{"key":"ref53\/cit53","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.0c00285"},{"key":"ref54\/cit54","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.2c00697"},{"key":"ref55\/cit55","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.4c00251"},{"key":"ref56\/cit56","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.78.2690"},{"key":"ref57\/cit57","doi-asserted-by":"publisher","DOI":"10.1023\/A:1023208217925"},{"key":"ref58\/cit58","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpcb.4c01466"},{"key":"ref59\/cit59","doi-asserted-by":"publisher","DOI":"10.3390\/molecules29112703"},{"key":"ref60\/cit60","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.2c01172"},{"key":"ref61\/cit61","doi-asserted-by":"publisher","DOI":"10.1063\/5.0139281"},{"key":"ref62\/cit62","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.9b00401"},{"key":"ref63\/cit63","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.0c01219"},{"key":"ref64\/cit64","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.5c00554"},{"key":"ref65\/cit65","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.2c00879"},{"key":"ref66\/cit66","doi-asserted-by":"publisher","DOI":"10.1021\/jp9817372"},{"key":"ref67\/cit67","doi-asserted-by":"publisher","DOI":"10.1063\/1.478948"},{"key":"ref68\/cit68","doi-asserted-by":"publisher","DOI":"10.1016\/j.cplett.2003.10.013"},{"key":"ref69\/cit69","doi-asserted-by":"publisher","DOI":"10.1063\/1.3574397"},{"key":"ref70\/cit70","doi-asserted-by":"publisher","DOI":"10.1002\/9781118197714.ch6"},{"key":"ref71\/cit71","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.24015"},{"key":"ref72\/cit72","doi-asserted-by":"publisher","DOI":"10.1063\/5.0019086"},{"key":"ref73\/cit73","doi-asserted-by":"publisher","DOI":"10.3390\/ijms26051969"},{"key":"ref74\/cit74","doi-asserted-by":"publisher","DOI":"10.1002\/(SICI)1097-0134(19990215)34:3<295::AID-PROT3>3.0.CO;2-T"},{"key":"ref75\/cit75","doi-asserted-by":"publisher","DOI":"10.1021\/jp000529i"},{"key":"ref76\/cit76","doi-asserted-by":"publisher","DOI":"10.1021\/jp004048a"},{"key":"ref77\/cit77","doi-asserted-by":"publisher","DOI":"10.1021\/ja0257321"},{"key":"ref78\/cit78","doi-asserted-by":"publisher","DOI":"10.1529\/biophysj.108.130906"},{"key":"ref79\/cit79","doi-asserted-by":"publisher","DOI":"10.1021\/ci800263c"},{"key":"ref80\/cit80","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.2221286120"},{"key":"ref81\/cit81","doi-asserted-by":"publisher","DOI":"10.1016\/j.jmb.2010.09.045"},{"key":"ref82\/cit82","doi-asserted-by":"publisher","DOI":"10.1002\/prot.22439"},{"key":"ref83\/cit83","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.5b00436"},{"key":"ref84\/cit84","doi-asserted-by":"publisher","DOI":"10.1002\/wcms.1521"},{"key":"ref85\/cit85","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.0c00395"},{"key":"ref86\/cit86","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.2c01194"},{"key":"ref87\/cit87","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.4c00502"},{"key":"ref88\/cit88","doi-asserted-by":"publisher","DOI":"10.1063\/5.0021399"},{"key":"ref89\/cit89","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.1c00974"},{"key":"ref90\/cit90","doi-asserted-by":"publisher","DOI":"10.1063\/1.4991621"},{"key":"ref91\/cit91","doi-asserted-by":"publisher","DOI":"10.1360\/N972018-00908"},{"key":"ref92\/cit92","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpca.9b02771"},{"key":"ref93\/cit93","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.5c00573"},{"key":"ref94\/cit94","doi-asserted-by":"publisher","DOI":"10.1021\/ct400751u"},{"key":"ref95\/cit95","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.2c01081"},{"key":"ref96\/cit96","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpcb.3c06567"},{"key":"ref97\/cit97","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.4c00218"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.5c01063","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.5c01063","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,8,11]],"date-time":"2025-08-11T08:12:10Z","timestamp":1754899930000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.5c01063"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2025,7,29]]},"references-count":97,"journal-issue":{"issue":"15","published-print":{"date-parts":[[2025,8,11]]}},"alternative-id":["10.1021\/acs.jcim.5c01063"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.5c01063","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2025,7,29]]}}}