{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,6,3]],"date-time":"2026-06-03T11:00:49Z","timestamp":1780484449237,"version":"3.54.1"},"reference-count":73,"publisher":"American Chemical Society (ACS)","issue":"15","license":[{"start":{"date-parts":[[2025,7,31]],"date-time":"2025-07-31T00:00:00Z","timestamp":1753920000000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/100009360","name":"King's College London","doi-asserted-by":"publisher","id":[{"id":"10.13039\/100009360","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100000266","name":"Engineering and Physical Sciences Research Council","doi-asserted-by":"publisher","award":["EP\/T022213\/1"],"award-info":[{"award-number":["EP\/T022213\/1"]}],"id":[{"id":"10.13039\/501100000266","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100000266","name":"Engineering and Physical Sciences Research Council","doi-asserted-by":"publisher","award":["EP\/W032260\/1"],"award-info":[{"award-number":["EP\/W032260\/1"]}],"id":[{"id":"10.13039\/501100000266","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100000266","name":"Engineering and Physical Sciences Research Council","doi-asserted-by":"publisher","award":["EP\/X035891\/1"],"award-info":[{"award-number":["EP\/X035891\/1"]}],"id":[{"id":"10.13039\/501100000266","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100004543","name":"China Scholarship Council","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100004543","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100000268","name":"Biotechnology and Biological Sciences Research Council","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100000268","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.5c00340","type":"journal-article","created":{"date-parts":[[2025,7,31]],"date-time":"2025-07-31T13:16:11Z","timestamp":1753967771000},"page":"8194-8206","source":"Crossref","is-referenced-by-count":3,"title":["Dynamics and Interplay of the Binding Pockets in the Glycine Receptor"],"prefix":"10.1021","volume":"65","author":[{"ORCID":"https:\/\/orcid.org\/0009-0008-0012-4915","authenticated-orcid":true,"given":"Guangpeng","family":"Xue","sequence":"first","affiliation":[{"name":"Physics Department, King\u2019s College London, Strand, London WC2R 2LS, U.K."}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0008-8861-6673","authenticated-orcid":true,"given":"Jacob Adam","family":"Clark","sequence":"additional","affiliation":[{"name":"Physics Department, King\u2019s College London, Strand, London WC2R 2LS, U.K."}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0008-2389-0639","authenticated-orcid":true,"given":"Cambrin","family":"Kemble-Diaz","sequence":"additional","affiliation":[{"name":"Physics Department, King\u2019s College London, Strand, London WC2R 2LS, U.K."}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7560-0807","authenticated-orcid":true,"given":"Alessandro","family":"Crnjar","sequence":"additional","affiliation":[{"name":"Physics Department, King\u2019s College London, Strand, London WC2R 2LS, U.K."}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0402-2376","authenticated-orcid":true,"given":"Carla","family":"Molteni","sequence":"additional","affiliation":[{"name":"Physics Department, King\u2019s College London, Strand, London WC2R 2LS, U.K."}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2025,7,31]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1007\/s00702-009-0326-6"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1111\/j.1399-6576.2005.00786.x"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1038\/sj.bjp.0706443"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1074\/jbc.R112.408229"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.3389\/fncel.2013.00184"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1021\/acschemneuro.0c00054"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1016\/j.str.2012.05.003"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1038\/366745a0"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1016\/0896-6273(95)90145-0"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1016\/j.neuron.2013.05.013"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1016\/j.str.2024.07.012"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-023-42051-6"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-023-37106-7"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1038\/s41586-021-04022-z"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1523\/JNEUROSCI.4420-03.2004"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1074\/jbc.M806618200"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1016\/j.cell.2021.01.026"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1017\/S0033583513000061"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1038\/35077011"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1016\/S0021-9258(18)86964-2"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1021\/bi00407a016"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1016\/S0021-9258(18)47171-2"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1152\/ajpcell.1994.266.3.C648"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1016\/0896-6273(95)90077-2"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1074\/jbc.271.23.13497"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1074\/jbc.271.42.25770"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1016\/j.bbrc.2018.04.183"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.4c08489"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1021\/ja307275v"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpclett.8b03431"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-023-36471-7"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1098\/rsfs.2018.0067"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1042\/BST20140259"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemrev.8b00630"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1080\/23746149.2022.2080587"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.3389\/fphar.2022.939555"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1039\/D1MD00140J"},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpcb.0c09285"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemrev.8b00366"},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.1016\/j.pneurobio.2010.04.008"},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1016\/bs.apha.2017.01.003"},{"key":"ref42\/cit42","doi-asserted-by":"publisher","DOI":"10.1529\/biophysj.107.127589"},{"key":"ref43\/cit43","doi-asserted-by":"publisher","DOI":"10.1016\/j.bpj.2012.10.016"},{"key":"ref44\/cit44","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-013-9704-0"},{"key":"ref45\/cit45","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.6b00303"},{"key":"ref46\/cit46","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gks375"},{"key":"ref47\/cit47","doi-asserted-by":"publisher","DOI":"10.1002\/j.1460-2075.1995.tb07301.x"},{"key":"ref48\/cit48","doi-asserted-by":"publisher","DOI":"10.1074\/jbc.M109.043448"},{"key":"ref49\/cit49","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.5b00255"},{"key":"ref50\/cit50","unstructured":"Bernardi, R.; Bhandarkar, M.; Bhatele, A.; Bohm, E.; Brunner, R.; Buch, R.; Buelens, F.; Chen, H.; Chipot, C.; Dalke, A.\n                      NAMD User\u2019s Guide\n                      , 2020. https:\/\/www.ks.uiuc.edu\/Research\/namd\/2.14\/ug\/."},{"key":"ref51\/cit51","doi-asserted-by":"publisher","DOI":"10.1063\/5.0014475"},{"key":"ref52\/cit52","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.20035"},{"key":"ref53\/cit53","unstructured":"Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.\n                      Gaussian 09 Revision C.01\n                      , Gaussian,Inc; Wallingfort CT: 2009"},{"key":"ref54\/cit54","doi-asserted-by":"publisher","DOI":"10.1016\/j.cpc.2013.09.018"},{"key":"ref55\/cit55","doi-asserted-by":"publisher","DOI":"10.1038\/s41592-019-0506-8"},{"key":"ref56\/cit56","doi-asserted-by":"publisher","DOI":"10.1038\/s41467-020-20310-0"},{"key":"ref57\/cit57","doi-asserted-by":"publisher","DOI":"10.1021\/ct400341p"},{"key":"ref58\/cit58","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.21787"},{"key":"ref59\/cit59","doi-asserted-by":"publisher","DOI":"10.1038\/s41592-019-0686-2"},{"key":"ref60\/cit60","doi-asserted-by":"publisher","DOI":"10.1111\/j.1471-4159.2009.06083.x"},{"key":"ref61\/cit61","doi-asserted-by":"publisher","DOI":"10.1085\/jgp.201210801"},{"key":"ref62\/cit62","unstructured":"Clark, J. Exploring Ligand Binding in Glycine-Gated Ion Channels with Molecular Dynamics and Enhanced Sampling Methods. 2024 Ph.D. thesis; King\u2019s College London: London, United Kingdom."},{"key":"ref63\/cit63","doi-asserted-by":"publisher","DOI":"10.1016\/j.neuron.2005.01.028"},{"key":"ref64\/cit64","doi-asserted-by":"publisher","DOI":"10.1016\/j.str.2019.10.019"},{"key":"ref65\/cit65","doi-asserted-by":"publisher","DOI":"10.1021\/bi500815f"},{"key":"ref66\/cit66","doi-asserted-by":"publisher","DOI":"10.1074\/jbc.M116.767616"},{"key":"ref67\/cit67","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.1208208109"},{"key":"ref68\/cit68","doi-asserted-by":"publisher","DOI":"10.1038\/nature10139"},{"key":"ref69\/cit69","doi-asserted-by":"crossref","first-page":"49","DOI":"10.1038\/embor.2012.189","volume":"14","author":"Kesters D.","year":"2013","journal-title":"EMBO Rep."},{"key":"ref70\/cit70","doi-asserted-by":"publisher","DOI":"10.1523\/JNEUROSCI.1763-10.2010"},{"key":"ref71\/cit71","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pcbi.1005067"},{"key":"ref72\/cit72","doi-asserted-by":"publisher","DOI":"10.1074\/jbc.M109.048405"},{"key":"ref73\/cit73","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.1313785110"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.5c00340","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.5c00340","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,8,11]],"date-time":"2025-08-11T08:12:49Z","timestamp":1754899969000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.5c00340"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2025,7,31]]},"references-count":73,"journal-issue":{"issue":"15","published-print":{"date-parts":[[2025,8,11]]}},"alternative-id":["10.1021\/acs.jcim.5c00340"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.5c00340","relation":{"has-preprint":[{"id-type":"doi","id":"10.26434\/chemrxiv-2025-8148x","asserted-by":"object"}]},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2025,7,31]]}}}