{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,7,10]],"date-time":"2026-07-10T18:53:46Z","timestamp":1783709626381,"version":"3.55.0"},"reference-count":71,"publisher":"American Chemical Society (ACS)","issue":"17","license":[{"start":{"date-parts":[[2022,8,12]],"date-time":"2022-08-12T00:00:00Z","timestamp":1660262400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2022,8,12]],"date-time":"2022-08-12T00:00:00Z","timestamp":1660262400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2022,8,12]],"date-time":"2022-08-12T00:00:00Z","timestamp":1660262400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"funder":[{"DOI":"10.13039\/501100004385","name":"Universiteit Gent","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100004385","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100002850","name":"Fondo Nacional de Desarrollo Cient?fico y Tecnol?gico","doi-asserted-by":"publisher","award":["1200369"],"award-info":[{"award-number":["1200369"]}],"id":[{"id":"10.13039\/501100002850","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2022,9,12]]},"DOI":"10.1021\/acs.jcim.2c00316","type":"journal-article","created":{"date-parts":[[2022,8,12]],"date-time":"2022-08-12T03:14:04Z","timestamp":1660274044000},"page":"4162-4174","source":"Crossref","is-referenced-by-count":14,"title":["Nonbonded Force Field Parameters from Minimal Basis Iterative Stockholder Partitioning of the Molecular Electron Density Improve CB7 Host\u2013Guest Affinity Predictions"],"prefix":"10.1021","volume":"62","author":[{"given":"Duv\u00e1n","family":"Gonz\u00e1lez","sequence":"first","affiliation":[{"name":"Departamento de F\u00edsico-Qu\u00edmica, Facultad de Ciencias Qu\u00edmicas, Universidad de Concepci\u00f3n, 4070386 Concepci\u00f3n, Chile"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Luis","family":"Macaya","sequence":"additional","affiliation":[{"name":"Departamento de F\u00edsico-Qu\u00edmica, Facultad de Ciencias Qu\u00edmicas, Universidad de Concepci\u00f3n, 4070386 Concepci\u00f3n, Chile"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2703-1678","authenticated-orcid":true,"given":"Carlos","family":"Castillo-Orellana","sequence":"additional","affiliation":[{"name":"Departamento de F\u00edsico-Qu\u00edmica, Facultad de Ciencias Qu\u00edmicas, Universidad de Concepci\u00f3n, 4070386 Concepci\u00f3n, Chile"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9288-5608","authenticated-orcid":true,"given":"Toon","family":"Verstraelen","sequence":"additional","affiliation":[{"name":"Center for Molecular Modeling (CMM), Ghent University, Technologiepark-Zwijnnarde 46, B-9052 Ghent, Belgium"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Stefan","family":"Vogt-Geisse","sequence":"additional","affiliation":[{"name":"Departamento de F\u00edsico-Qu\u00edmica, Facultad de Ciencias Qu\u00edmicas, Universidad de Concepci\u00f3n, 4070386 Concepci\u00f3n, Chile"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1785-4558","authenticated-orcid":true,"given":"Esteban","family":"V\u00f6hringer-Martinez","sequence":"additional","affiliation":[{"name":"Departamento de F\u00edsico-Qu\u00edmica, Facultad de Ciencias Qu\u00edmicas, Universidad de Concepci\u00f3n, 4070386 Concepci\u00f3n, Chile"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2022,8,12]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.0c00116"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1146\/annurev-biophys-070816-033654"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-020-00363-5"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-012-9554-1"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-018-0170-6"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-010-9350-8"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-014-9735-1"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1002\/anie.201309635"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1039\/C4CS00273C"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1021\/ja055013x"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1021\/ja00222a031"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1021\/jo00373a018"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1002\/(SICI)1521-3773(19980202)37:1\/2<78::AID-ANIE78>3.0.CO;2-9"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1021\/ja808175m"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.0706407105"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1002\/ijch.201100044"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1021\/ct100641a"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1021\/ct500724p"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.1c00655"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.6b00567"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1021\/ct500643c"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1021\/acsomega.0c01148"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.9b01139"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.6b00456"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.8b00180"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1038\/s42004-020-0291-4"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.7b00522"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.6b00027"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.9b00713"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.8b01105"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.121.183401"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pcbi.1005659"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1002\/wcms.1327"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.26468"},{"key":"ref35\/cit35","unstructured":"Rizzi, A.; Chodera, J.; Naden, L.; Beauchamp, K.; Grinaway, P.; Rustenburg, B.; Albanese, S.; Saladi, S. choderalab\/yank: 0.20.1 - Exact treatment of PME electrostatics and optimizations.\n                      Zenodo\n                      ; 2018. https:\/\/zenodo.org\/record\/1161274#.YvBrd3bMLIU (accessed 2022-08-07)."},{"key":"ref36\/cit36","unstructured":"Mobley, D. L.; Slochower, D. MobleyLab\/benchmarksets: Version 1.2.\n                      Zenodo\n                      ; 2017. https:\/\/zenodo.org\/record\/839047\/export\/hx#.YvBrtXbMLIU (accessed 2022-08-07)."},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1021\/ci100436p"},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-012-9584-8"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.5b00142"},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.1021\/j100142a004"},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1002\/(SICI)1096-987X(20000130)21:2<132::AID-JCC5>3.0.CO;2-P"},{"key":"ref42\/cit42","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.10128"},{"key":"ref43\/cit43","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.20035"},{"key":"ref44\/cit44","doi-asserted-by":"publisher","DOI":"10.1016\/j.jmgm.2005.12.005"},{"key":"ref45\/cit45","doi-asserted-by":"publisher","DOI":"10.1002\/wcms.1121"},{"key":"ref46\/cit46","doi-asserted-by":"publisher","DOI":"10.1063\/1.445869"},{"key":"ref47\/cit47","doi-asserted-by":"publisher","DOI":"10.1021\/jp8001614"},{"key":"ref48\/cit48","doi-asserted-by":"publisher","DOI":"10.1007\/BF01589116"},{"key":"ref49\/cit49","doi-asserted-by":"publisher","DOI":"10.1093\/amrx\/abs010"},{"key":"ref50\/cit50","unstructured":"Chodera, J.; Rizzi, A.; Naden, L.; Beauchamp, K.; Grinaway, P.; Fass, J.; Rustenburg, B.; Ross, G. A.; Simmonett, A.; Swenson, D. W. choderalab\/openmmtools: 0.14.0 - Exact treatment of alchemical PME electrostatics, water cluster test system, optimizations.\n                      Zenodo\n                      ; 2018. https:\/\/zenodo.org\/record\/1161149#.YvBq9XbMLIU (accessed 2022-08-07)."},{"key":"ref51\/cit51","doi-asserted-by":"publisher","DOI":"10.1063\/1.464913"},{"key":"ref52\/cit52","doi-asserted-by":"publisher","DOI":"10.1039\/b508541a"},{"key":"ref53\/cit53","doi-asserted-by":"publisher","DOI":"10.1039\/b515623h"},{"key":"ref54\/cit54","doi-asserted-by":"publisher","DOI":"10.1063\/1.2221683"},{"key":"ref55\/cit55","doi-asserted-by":"publisher","DOI":"10.1063\/1.2139668"},{"key":"ref56\/cit56","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.102.073005"},{"key":"ref57\/cit57","doi-asserted-by":"publisher","DOI":"10.1063\/1.1779576"},{"key":"ref58\/cit58","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpclett.1c02461"},{"key":"ref59\/cit59","doi-asserted-by":"publisher","DOI":"10.1080\/10618600.2015.1113975"},{"key":"ref60\/cit60","doi-asserted-by":"publisher","DOI":"10.1063\/1.462133"},{"key":"ref61\/cit61","doi-asserted-by":"publisher","DOI":"10.1063\/1.2978177"},{"key":"ref62\/cit62","volume-title":"Monte Carlo Strategies in Scientific Computing","author":"Liu J. S.","year":"2002","edition":"2"},{"key":"ref63\/cit63","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.5b00784"},{"key":"ref64\/cit64","doi-asserted-by":"publisher","DOI":"10.1063\/1.3660669"},{"key":"ref65\/cit65","unstructured":"Beauchamp, K.; Chodera, J.; Naden, L.; Shirts, M.; Martiniani, S.; Stern, C.; McGibbon, R. T.; Gowers, R.; Barnett, J. W.; Dotson, D. choderalab\/pymbar: Fix PyPi Release.\n                      Zenodo\n                      ; 2017. https:\/\/zenodo.org\/record\/886537#.YvBt2HbMLIU (accessed 2022-08-07)."},{"key":"ref66\/cit66","doi-asserted-by":"publisher","DOI":"10.1002\/wcms.86"},{"key":"ref67\/cit67","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.9b00547"},{"key":"ref68\/cit68","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.23317"},{"key":"ref69\/cit69","doi-asserted-by":"publisher","DOI":"10.1063\/5.0006002"},{"key":"ref70\/cit70","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.7b00522"},{"key":"ref71\/cit71","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpcb.8b02814"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.2c00316","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.2c00316","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,4,27]],"date-time":"2023-04-27T17:33:11Z","timestamp":1682616791000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.2c00316"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2022,8,12]]},"references-count":71,"journal-issue":{"issue":"17","published-print":{"date-parts":[[2022,9,12]]}},"alternative-id":["10.1021\/acs.jcim.2c00316"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.2c00316","relation":{"has-preprint":[{"id-type":"doi","id":"10.26434\/chemrxiv-2022-4qxd5-v2","asserted-by":"object"}]},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2022,8,12]]}}}