{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,6,5]],"date-time":"2025-06-05T07:46:22Z","timestamp":1749109582125,"version":"3.37.3"},"reference-count":50,"publisher":"American Chemical Society (ACS)","issue":"45","license":[{"start":{"date-parts":[[2022,11,2]],"date-time":"2022-11-02T00:00:00Z","timestamp":1667347200000},"content-version":"unspecified","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100001871","name":"Funda??o para a Ci?ncia e a Tecnologia","doi-asserted-by":"publisher","award":["LA\/P\/0087\/2020","PTDC\/QUI-OUT\/29441\/2017","SFRH\/BD\/144370\/2019","UIDB\/04612\/2020","UIDP\/04612\/2020"],"award-info":[{"award-number":["LA\/P\/0087\/2020","PTDC\/QUI-OUT\/29441\/2017","SFRH\/BD\/144370\/2019","UIDB\/04612\/2020","UIDP\/04612\/2020"]}],"id":[{"id":"10.13039\/501100001871","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Phys. Chem. B"],"published-print":{"date-parts":[[2022,11,17]]},"DOI":"10.1021\/acs.jpcb.2c03797","type":"journal-article","created":{"date-parts":[[2022,11,2]],"date-time":"2022-11-02T13:16:15Z","timestamp":1667394975000},"page":"9123-9136","source":"Crossref","is-referenced-by-count":6,"title":["Computational Study of the pH-Dependent Ionic Environment around \u03b2-Lactoglobulin"],"prefix":"10.1021","volume":"126","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-6163-3184","authenticated-orcid":true,"given":"Lucie","family":"da Rocha","sequence":"first","affiliation":[{"name":"Instituto de Tecnologia Qu\u00edmica e Biol\u00f3gica Ant\u00f3nio Xavier, Universidade Nova de Lisboa, Avenida da Rep\u00fablica, 2780-157 Oeiras, Portugal"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7044-1210","authenticated-orcid":true,"given":"Ant\u00f3nio M.","family":"Baptista","sequence":"additional","affiliation":[{"name":"Instituto de Tecnologia Qu\u00edmica e Biol\u00f3gica Ant\u00f3nio Xavier, Universidade Nova de Lisboa, Avenida da Rep\u00fablica, 2780-157 Oeiras, Portugal"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1020-6830","authenticated-orcid":true,"given":"Sara R. R.","family":"Campos","sequence":"additional","affiliation":[{"name":"Instituto de Tecnologia Qu\u00edmica e Biol\u00f3gica Ant\u00f3nio Xavier, Universidade Nova de Lisboa, Avenida da Rep\u00fablica, 2780-157 Oeiras, Portugal"}]}],"member":"316","published-online":{"date-parts":[[2022,11,2]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1146\/annurev-biochem-060409-092720"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1002\/jps.24454"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1016\/j.csbj.2021.04.033"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1021\/ar50144a004"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.90.188103"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1021\/ja075020g"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.5b08395"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.2015879118"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1002\/anie.201910960"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.2104020118"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1126\/science.7761829"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1002\/jmr.577"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1016\/j.bpj.2014.01.021"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1021\/jacs.8b11474"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1016\/j.bpj.2012.05.013"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.24218"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.24831"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1016\/j.jmb.2009.01.038"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1016\/j.bpj.2012.01.013"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1021\/jp0567624"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1021\/jp112155m"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpcb.6b10797"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.1c01187"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1021\/acsomega.7b01708"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1063\/1.4766352"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1016\/j.bpj.2013.06.036"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1063\/1.1497164"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1021\/jp056456q"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1002\/bip.360230807"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1007\/s00249-011-0700-9"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1021\/ct700301q"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1016\/0022-2836(92)91009-E"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1021\/jp002763e"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1016\/S0006-3495(99)77452-7"},{"key":"ref35\/cit35","unstructured":"Software of the\nMolecular Simulation Lab at ITQB NOVA; https:\/\/www.itqb.unl.pt\/labs\/molecular-simulation\/in-house-software\/."},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1021\/jp902991u"},{"volume-title":"Density Estimation for Statistcs and Data Analysis","year":"1986","author":"Silverman B. W.","key":"ref37\/cit37"},{"key":"ref38\/cit38","doi-asserted-by":"crossref","DOI":"10.1007\/978-1-4757-1598-9","volume-title":"Statistical Thermodynamics for Chemists and Biochemists","author":"Ben-Naim A. Y.","year":"1992"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.1021\/ct500680q"},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.540140114"},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.540160308"},{"key":"ref42\/cit42","doi-asserted-by":"publisher","DOI":"10.1002\/pro.3280"},{"key":"ref43\/cit43","doi-asserted-by":"publisher","DOI":"10.1021\/jp052259f"},{"key":"ref44\/cit44","unstructured":"GROMACS development team GROMACS Documentation (rel. 2021.6); https:\/\/manual.gromacs.org\/documentation\/2021-current\/manual-2021.6.pdf, 2021."},{"key":"ref45\/cit45","doi-asserted-by":"publisher","DOI":"10.1016\/S0969-2126(97)00205-0"},{"key":"ref46\/cit46","doi-asserted-by":"publisher","DOI":"10.1021\/bi981016t"},{"key":"ref47\/cit47","doi-asserted-by":"publisher","DOI":"10.1110\/ps.8.1.75"},{"key":"ref48\/cit48","doi-asserted-by":"publisher","DOI":"10.1021\/jp000111k"},{"key":"ref49\/cit49","doi-asserted-by":"publisher","DOI":"10.1016\/S0301-4622(02)00168-0"},{"key":"ref50\/cit50","doi-asserted-by":"publisher","DOI":"10.1021\/acs.langmuir.6b04430"}],"container-title":["The Journal of Physical Chemistry B"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jpcb.2c03797","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jpcb.2c03797","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,4,27]],"date-time":"2023-04-27T12:29:16Z","timestamp":1682598556000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jpcb.2c03797"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2022,11,2]]},"references-count":50,"journal-issue":{"issue":"45","published-print":{"date-parts":[[2022,11,17]]}},"alternative-id":["10.1021\/acs.jpcb.2c03797"],"URL":"https:\/\/doi.org\/10.1021\/acs.jpcb.2c03797","relation":{},"ISSN":["1520-6106","1520-5207"],"issn-type":[{"type":"print","value":"1520-6106"},{"type":"electronic","value":"1520-5207"}],"subject":[],"published":{"date-parts":[[2022,11,2]]}}}