{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,4,15]],"date-time":"2026-04-15T19:03:42Z","timestamp":1776279822275,"version":"3.50.1"},"reference-count":43,"publisher":"American Chemical Society (ACS)","issue":"8","license":[{"start":{"date-parts":[[2024,3,28]],"date-time":"2024-03-28T00:00:00Z","timestamp":1711584000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2024,3,28]],"date-time":"2024-03-28T00:00:00Z","timestamp":1711584000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2024,3,28]],"date-time":"2024-03-28T00:00:00Z","timestamp":1711584000000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"funder":[{"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"}]},{"DOI":"10.13039\/501100002850","name":"Fondo Nacional de Desarrollo Cient?fico y Tecnol?gico","doi-asserted-by":"publisher","award":["21210159"],"award-info":[{"award-number":["21210159"]}],"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":[[2024,4,22]]},"DOI":"10.1021\/acs.jcim.3c01912","type":"journal-article","created":{"date-parts":[[2024,3,28]],"date-time":"2024-03-28T14:13:33Z","timestamp":1711635213000},"page":"3269-3277","source":"Crossref","is-referenced-by-count":5,"title":["Nonbonded Force Field Parameters from MBIS Partitioning of the Molecular Electron Density Improve Binding Affinity Predictions of the T4-Lysozyme Double Mutant"],"prefix":"10.1021","volume":"64","author":[{"given":"Luis","family":"Macaya","sequence":"first","affiliation":[{"name":"Departamento de F\u00edsico-Qu\u00edmica, Facultad de Ciencias Qu\u00edmicas, Universidad de Concepci\u00f3n, 4070386 Concepci\u00f3n, Chile"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Duv\u00e1n","family":"Gonz\u00e1lez","sequence":"additional","affiliation":[{"name":"Departamento de F\u00edsico-Qu\u00edmica, Facultad de Ciencias Qu\u00edmicas, Universidad de Concepci\u00f3n, 4070386 Concepci\u00f3n, Chile"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"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":[{"role":"author","vocabulary":"crossref"}]}],"member":"316","published-online":{"date-parts":[[2024,3,28]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1126\/science.abo7201"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.3c00874"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.0c00116"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1016\/j.jmb.2007.06.002"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1146\/annurev-biophys-070816-033654"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.3c00013"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.3c00139"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1038\/s42004-021-00498-y"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.26078"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1039\/D1CP00206F"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.9b00725"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpcb.7b11820"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1016\/j.bbrc.2016.12.165"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1002\/prot.24686"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1002\/qua.24075"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1021\/ct1002913"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.8b00042"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.20222"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.8b00180"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.1c00655"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.2c00316"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.7b00522"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.6b00027"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1103\/physrevlett.121.183401"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.6b00456"},{"key":"ref26\/cit26","unstructured":"Mobley, D. L.; Slochower, D. MobleyLab\/benchmarksets. Version 1.2; Zenodo, 2017."},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.20035"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1016\/j.jmgm.2005.12.005"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1002\/(SICI)1096-987X(20000130)21:2<132::AID-JCC5>3.0.CO;2-P"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.10128"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1063\/1.445869"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1021\/jp8001614"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1016\/j.softx.2015.06.001"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.23804"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1002\/wcms.1327"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1016\/s0006-3495(97)78756-3"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1021\/jp0217839"},{"key":"ref38\/cit38","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; Zenodo, 2018."},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.1063\/1.2978177"},{"key":"ref40\/cit40","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; Zenodo, 2017."},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1016\/0009-2614(94)00397-1"},{"key":"ref42\/cit42","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.91.140601"},{"key":"ref43\/cit43","doi-asserted-by":"publisher","DOI":"10.1063\/1.2221683"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.3c01912","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.3c01912","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2024,4,22]],"date-time":"2024-04-22T08:12:16Z","timestamp":1713773536000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.3c01912"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2024,3,28]]},"references-count":43,"journal-issue":{"issue":"8","published-print":{"date-parts":[[2024,4,22]]}},"alternative-id":["10.1021\/acs.jcim.3c01912"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.3c01912","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2024,3,28]]}}}