{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,6,19]],"date-time":"2026-06-19T09:27:11Z","timestamp":1781861231660,"version":"3.54.5"},"reference-count":79,"publisher":"American Chemical Society (ACS)","issue":"6","license":[{"start":{"date-parts":[[2025,1,29]],"date-time":"2025-01-29T00:00:00Z","timestamp":1738108800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2025,1,29]],"date-time":"2025-01-29T00:00:00Z","timestamp":1738108800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2025,1,29]],"date-time":"2025-01-29T00:00:00Z","timestamp":1738108800000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"funder":[{"DOI":"10.13039\/100007569","name":"Carl-Zeiss-Stiftung","doi-asserted-by":"publisher","id":[{"id":"10.13039\/100007569","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Phys. Chem. B"],"published-print":{"date-parts":[[2025,2,13]]},"DOI":"10.1021\/acs.jpcb.4c08592","type":"journal-article","created":{"date-parts":[[2025,1,29]],"date-time":"2025-01-29T15:11:38Z","timestamp":1738163498000},"page":"1874-1889","source":"Crossref","is-referenced-by-count":2,"title":["An Implicit Solvation Model for Binding Free Energy Estimation in Nonaqueous Solution"],"prefix":"10.1021","volume":"129","author":[{"ORCID":"https:\/\/orcid.org\/0009-0004-3689-1412","authenticated-orcid":true,"given":"David","family":"Elsing","sequence":"first","affiliation":[{"name":"Institute of Nanotechnology, Karlsruhe Institute of Technology (KIT), Kaiserstra\u00dfe 12, 76131 Karlsruhe, Germany"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9487-4689","authenticated-orcid":true,"given":"Wolfgang","family":"Wenzel","sequence":"additional","affiliation":[{"name":"Institute of Nanotechnology, Karlsruhe Institute of Technology (KIT), Kaiserstra\u00dfe 12, 76131 Karlsruhe, Germany"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-8471-8914","authenticated-orcid":true,"given":"Mariana","family":"Kozlowska","sequence":"additional","affiliation":[{"name":"Institute of Nanotechnology, Karlsruhe Institute of Technology (KIT), Kaiserstra\u00dfe 12, 76131 Karlsruhe, Germany"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2025,1,29]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1142\/S0217984921300027"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.1c00203"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.5b00483"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemrev.9b00055"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1021\/jo070307h"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1002\/9780470034590.emrstm1194"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1016\/j.trac.2008.11.016"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1021\/ja075876l"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1002\/ange.201612454"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1039\/C9SC01084J"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1002\/anie.202000311"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1002\/anie.200503247"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1021\/ja904536b"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1002\/ange.201504432"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1021\/ja00999a062"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1021\/ja01010a047"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1002\/anie.201107626"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.4c00441"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1002\/mrc.4181"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1038\/nprot.2008.36"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1021\/ja00129a015"},{"key":"ref22\/cit22","first-page":"281","volume":"6","author":"Aroulanda C.","year":"2001","journal-title":"Enantiomer"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1002\/anie.200352860"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1016\/j.pnmrs.2019.10.001"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1039\/tf9565200571"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1021\/ma60006a021"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1351\/pac197023020145"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1021\/ma00080a022"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1021\/ma00115a013"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1002\/(SICI)1097-0282(19980405)45:4<281::AID-BIP2>3.0.CO;2-H"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1002\/chem.200801147"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1021\/jp961819v"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.5194\/mr-2-105-2021"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1002\/cphc.202200508"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.24205"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.10378"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1021\/ct200786m"},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.1038\/248338a0"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.1021\/ct100272s"},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.1063\/1.4816641"},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1021\/j100102a046"},{"key":"ref42\/cit42","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.25107"},{"key":"ref43\/cit43","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.0600118103"},{"key":"ref44\/cit44","doi-asserted-by":"publisher","DOI":"10.1021\/jp073399n"},{"key":"ref45\/cit45","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.7b00169"},{"key":"ref46\/cit46","doi-asserted-by":"publisher","DOI":"10.1016\/0301-0104(81)85090-2"},{"key":"ref47\/cit47","doi-asserted-by":"publisher","DOI":"10.1021\/jp971083h"},{"key":"ref48\/cit48","doi-asserted-by":"publisher","DOI":"10.1016\/S0009-2614(98)00471-0"},{"key":"ref49\/cit49","doi-asserted-by":"publisher","DOI":"10.1021\/jp901212t"},{"key":"ref50\/cit50","doi-asserted-by":"publisher","DOI":"10.1063\/1.2177251"},{"key":"ref51\/cit51","doi-asserted-by":"publisher","DOI":"10.1021\/cr60304a002"},{"key":"ref52\/cit52","doi-asserted-by":"publisher","DOI":"10.1007\/BF00651970"},{"key":"ref53\/cit53","doi-asserted-by":"publisher","DOI":"10.1063\/1.1674820"},{"key":"ref54\/cit54","doi-asserted-by":"publisher","DOI":"10.1021\/j100785a001"},{"key":"ref55\/cit55","doi-asserted-by":"publisher","DOI":"10.1021\/ja00172a038"},{"key":"ref56\/cit56","doi-asserted-by":"publisher","DOI":"10.1016\/0009-2614(95)01082-K"},{"key":"ref57\/cit57","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.10126"},{"key":"ref58\/cit58","unstructured":"Burkardt, J. SPHERE_LEBEDEV_RULE Quadrature Rules for the Sphere. https:\/\/people.sc.fsu.edu\/jburkardt\/datasets\/sphere_lebedev_rule\/sphere_lebedev_rule.html, Accessed 05 January 2023."},{"key":"ref59\/cit59","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.540100504"},{"key":"ref60\/cit60","doi-asserted-by":"publisher","DOI":"10.1021\/jp9717655"},{"key":"ref61\/cit61","unstructured":"Case, D. A.; Aktulga, H. M.; Belfon, K.; Ben-Shalom, I.; Brozell, S. R.; Cerutti, D. S.; Cheatham, T. E., III; Cruzeiro, V. W. D.; Darden, T. A.; Duke, R. E.  Amber 2021; University of California: San Francisco, 2021."},{"key":"ref62\/cit62","doi-asserted-by":"publisher","DOI":"10.1021\/ja00074a030"},{"key":"ref63\/cit63","doi-asserted-by":"publisher","DOI":"10.1063\/1.1674902"},{"key":"ref64\/cit64","doi-asserted-by":"publisher","DOI":"10.1007\/BF00533485"},{"key":"ref65\/cit65","doi-asserted-by":"publisher","DOI":"10.1063\/1.1677527"},{"key":"ref66\/cit66","doi-asserted-by":"publisher","DOI":"10.1063\/5.0006074"},{"key":"ref67\/cit67","doi-asserted-by":"publisher","DOI":"10.1016\/0009-2614(94)00397-1"},{"key":"ref68\/cit68","doi-asserted-by":"publisher","DOI":"10.1021\/ct3000876"},{"key":"ref69\/cit69","doi-asserted-by":"publisher","DOI":"10.1063\/1.2408420"},{"key":"ref70\/cit70","doi-asserted-by":"publisher","DOI":"10.1063\/1.328693"},{"key":"ref71\/cit71","doi-asserted-by":"publisher","DOI":"10.1063\/1.2978177"},{"key":"ref72\/cit72","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.5b00784"},{"key":"ref73\/cit73","unstructured":"alchemlyb: The simple alchemistry library, version 2.1.0. https:\/\/github.com\/alchemistry\/alchemlyb, Accessed 22 June 2023."},{"key":"ref74\/cit74","doi-asserted-by":"publisher","DOI":"10.1007\/978-3-319-27308-2_47"},{"key":"ref75\/cit75","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.11.462"},{"key":"ref76\/cit76","doi-asserted-by":"publisher","DOI":"10.1515\/zna-1964-0201"},{"key":"ref77\/cit77","doi-asserted-by":"publisher","DOI":"10.1063\/1.476482"},{"key":"ref78\/cit78","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpca.8b07953"},{"key":"ref79\/cit79","doi-asserted-by":"publisher","DOI":"10.1039\/C5CP00288E"}],"container-title":["The Journal of Physical Chemistry B"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jpcb.4c08592","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jpcb.4c08592","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,2,13]],"date-time":"2025-02-13T09:18:00Z","timestamp":1739438280000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jpcb.4c08592"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2025,1,29]]},"references-count":79,"journal-issue":{"issue":"6","published-print":{"date-parts":[[2025,2,13]]}},"alternative-id":["10.1021\/acs.jpcb.4c08592"],"URL":"https:\/\/doi.org\/10.1021\/acs.jpcb.4c08592","relation":{},"ISSN":["1520-6106","1520-5207"],"issn-type":[{"value":"1520-6106","type":"print"},{"value":"1520-5207","type":"electronic"}],"subject":[],"published":{"date-parts":[[2025,1,29]]}}}