{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,6,12]],"date-time":"2026-06-12T19:35:09Z","timestamp":1781292909795,"version":"3.54.1"},"reference-count":76,"publisher":"American Chemical Society (ACS)","issue":"1","license":[{"start":{"date-parts":[[2025,12,22]],"date-time":"2025-12-22T00:00:00Z","timestamp":1766361600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2025,12,22]],"date-time":"2025-12-22T00:00:00Z","timestamp":1766361600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2025,12,22]],"date-time":"2025-12-22T00:00:00Z","timestamp":1766361600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2026,1,12]]},"DOI":"10.1021\/acs.jcim.5c02118","type":"journal-article","created":{"date-parts":[[2025,12,22]],"date-time":"2025-12-22T19:50:22Z","timestamp":1766433022000},"page":"413-424","source":"Crossref","is-referenced-by-count":1,"title":["Contact Parallel Cascade Selection Molecular Dynamics (cPaCS-MD) for Accurate In Silico Prediction of Peptide Binding Free Energy"],"prefix":"10.1021","volume":"66","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-2376-4455","authenticated-orcid":true,"given":"Viktor","family":"Prypoten","sequence":"first","affiliation":[{"name":"Medicinal Chemistry, Monash Institute of Pharmaceutical Sciences, Monash University, 381 Royal Parade, Parkville, Victoria 3052, Australia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-8893-0584","authenticated-orcid":true,"given":"Raymond S.","family":"Norton","sequence":"additional","affiliation":[{"name":"Medicinal Chemistry, Monash Institute of Pharmaceutical Sciences, Monash University, 381 Royal Parade, Parkville, Victoria 3052, Australia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2366-569X","authenticated-orcid":true,"given":"David K.","family":"Chalmers","sequence":"additional","affiliation":[{"name":"Medicinal Chemistry, Monash Institute of Pharmaceutical Sciences, Monash University, 381 Royal Parade, Parkville, Victoria 3052, Australia"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2025,12,22]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.3390\/ph17020243"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.3390\/molecules29030585"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1038\/s41392-022-00904-4"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.4155\/fdd-2022-0005"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1021\/acschembio.0c00218"},{"key":"ref6\/cit6","first-page":"1","volume-title":"Free Energy Methods in Drug Discovery: Current State and Future Directions","author":"Cournia Z.","year":"2021"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1002\/anie.202218959"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1002\/wcms.1455"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.5b00436"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1063\/5.0021399"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.0c00395"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.100.020603"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.1303186110"},{"key":"ref14\/cit14","first-page":"1","volume-title":"Handbook of Materials Modeling: Methods: Theory and Modeling","author":"Bussi G.","year":"2018"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1038\/s42254-020-0153-0"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1038\/s41598-022-05875-8"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1016\/0021-9991(77)90121-8"},{"key":"ref18\/cit18","doi-asserted-by":"crossref","first-page":"39","DOI":"10.1007\/978-3-642-58360-5_2","volume-title":"Computational Molecular Dynamics: Challenges, Methods, Ideas","author":"Izrailev S.","year":"1999"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.8b01142"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1021\/acsmedchemlett.2c00541"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1021\/acsphyschemau.3c00033"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.7b00681"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.3390\/molecules26020430"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1016\/j.toxicon.2021.08.020"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-023-43596-2"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pcbi.1002749"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1039\/D1CB00087J"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1021\/ct3008099"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.3389\/fmolb.2018.00022"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1016\/S0010-4655(00)00215-0"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pone.0078712"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1002\/cmdc.201800129"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1016\/j.csbj.2024.07.016"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-023-00534-0"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1016\/j.bbapap.2017.07.022"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1007\/978-1-0716-3393-9_7"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1063\/1.4813023"},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.5b00723"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.7b00504"},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.2142\/biophysico.bppb-v18.037"},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpcb.8b10309"},{"key":"ref42\/cit42","doi-asserted-by":"publisher","DOI":"10.1038\/s41598-022-07792-2"},{"key":"ref43\/cit43","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.9b01203"},{"key":"ref44\/cit44","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/28.1.235"},{"key":"ref45\/cit45","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.20945"},{"key":"ref46\/cit46","doi-asserted-by":"publisher","DOI":"10.1063\/5.0012280"},{"key":"ref47\/cit47","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.5b00255"},{"key":"ref48\/cit48","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.5b00935"},{"key":"ref49\/cit49","doi-asserted-by":"publisher","DOI":"10.1016\/j.softx.2015.06.001"},{"key":"ref50\/cit50","doi-asserted-by":"publisher","DOI":"10.1002\/(SICI)1096-987X(199709)18:12<1463::AID-JCC4>3.0.CO;2-H"},{"key":"ref51\/cit51","doi-asserted-by":"publisher","DOI":"10.1063\/1.447334"},{"key":"ref52\/cit52","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevA.31.1695"},{"key":"ref53\/cit53","doi-asserted-by":"publisher","DOI":"10.1063\/1.449071"},{"key":"ref54\/cit54","doi-asserted-by":"publisher","DOI":"10.1063\/1.328693"},{"key":"ref55\/cit55","doi-asserted-by":"publisher","DOI":"10.1063\/1.3565032"},{"key":"ref56\/cit56","doi-asserted-by":"publisher","DOI":"10.1016\/j.bpj.2015.08.015"},{"key":"ref57\/cit57","doi-asserted-by":"publisher","DOI":"10.1063\/5.0020514"},{"key":"ref58\/cit58","doi-asserted-by":"publisher","DOI":"10.1063\/1.2408420"},{"key":"ref59\/cit59","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.5b00743"},{"key":"ref60\/cit60","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.72.3634"},{"key":"ref61\/cit61","doi-asserted-by":"publisher","DOI":"10.1063\/1.4811489"},{"key":"ref62\/cit62","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.6b01192"},{"key":"ref63\/cit63","doi-asserted-by":"publisher","DOI":"10.1021\/ct8002354"},{"key":"ref64\/cit64","doi-asserted-by":"publisher","DOI":"10.1063\/1.3073889"},{"key":"ref65\/cit65","doi-asserted-by":"publisher","DOI":"10.1021\/ct100494z"},{"key":"ref66\/cit66","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.21287"},{"key":"ref67\/cit67","doi-asserted-by":"publisher","DOI":"10.1016\/bs.apcsb.2014.06.002"},{"key":"ref68\/cit68","doi-asserted-by":"publisher","DOI":"10.1038\/s41598-018-23821-5"},{"key":"ref69\/cit69","doi-asserted-by":"publisher","DOI":"10.1093\/bioinformatics\/bty579"},{"key":"ref70\/cit70","doi-asserted-by":"publisher","DOI":"10.1016\/j.drudis.2011.07.010"},{"key":"ref71\/cit71","doi-asserted-by":"publisher","DOI":"10.1016\/j.bioorg.2022.105763"},{"key":"ref72\/cit72","doi-asserted-by":"publisher","DOI":"10.1021\/cb600276q"},{"key":"ref73\/cit73","doi-asserted-by":"publisher","DOI":"10.1021\/jm500596j"},{"key":"ref74\/cit74","doi-asserted-by":"publisher","DOI":"10.1016\/j.cell.2016.05.047"},{"key":"ref75\/cit75","doi-asserted-by":"publisher","DOI":"10.1101\/gad.270611.115"},{"key":"ref76\/cit76","doi-asserted-by":"publisher","DOI":"10.1038\/s42004-023-01019-9"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.5c02118","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.5c02118","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,1,16]],"date-time":"2026-01-16T12:17:34Z","timestamp":1768565854000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.5c02118"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2025,12,22]]},"references-count":76,"journal-issue":{"issue":"1","published-print":{"date-parts":[[2026,1,12]]}},"alternative-id":["10.1021\/acs.jcim.5c02118"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.5c02118","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2025,12,22]]}}}