{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,5,20]],"date-time":"2026-05-20T14:09:26Z","timestamp":1779286166906,"version":"3.51.4"},"reference-count":27,"publisher":"American Chemical Society (ACS)","issue":"9","license":[{"start":{"date-parts":[[2025,4,26]],"date-time":"2025-04-26T00:00:00Z","timestamp":1745625600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2025,4,26]],"date-time":"2025-04-26T00:00:00Z","timestamp":1745625600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2025,4,26]],"date-time":"2025-04-26T00:00:00Z","timestamp":1745625600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"funder":[{"DOI":"10.13039\/501100009591","name":"Ministerium f?r Innovation, Wissenschaft und Forschung des Landes Nordrhein-Westfalen","doi-asserted-by":"publisher","award":["313\/323-400-002 13"],"award-info":[{"award-number":["313\/323-400-002 13"]}],"id":[{"id":"10.13039\/501100009591","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001659","name":"Deutsche Forschungsgemeinschaft","doi-asserted-by":"publisher","award":["EXC 2048\/1 390686111"],"award-info":[{"award-number":["EXC 2048\/1 390686111"]}],"id":[{"id":"10.13039\/501100001659","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2025,5,12]]},"DOI":"10.1021\/acs.jcim.5c00041","type":"journal-article","created":{"date-parts":[[2025,4,26]],"date-time":"2025-04-26T09:00:18Z","timestamp":1745658018000},"page":"4251-4256","source":"Crossref","is-referenced-by-count":5,"title":["PyPE_RESP: A Tool to Facilitate and Standardize Derivation of RESP Charges"],"prefix":"10.1021","volume":"65","author":[{"given":"Marco","family":"Lapsien","sequence":"first","affiliation":[{"name":"Institute for Pharmaceutical and Medicinal Chemistry & Bioeconomy Science Center (BioSC)","place":["D\u00fcsseldorf, Germany"]},{"name":"Heinrich Heine University D\u00fcsseldorf","place":["D\u00fcsseldorf, Germany"]}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4411-7342","authenticated-orcid":true,"given":"Michele","family":"Bonus","sequence":"additional","affiliation":[{"name":"Institute for Pharmaceutical and Medicinal Chemistry & Bioeconomy Science Center (BioSC)","place":["D\u00fcsseldorf, Germany"]},{"name":"Heinrich Heine University D\u00fcsseldorf","place":["D\u00fcsseldorf, Germany"]}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Lianne","family":"Gahan","sequence":"additional","affiliation":[{"name":"Institute for Computational Cell Biology & Bioeconomy Science Center (BioSC)","place":["D\u00fcsseldorf, Germany"]},{"name":"Heinrich Heine University D\u00fcsseldorf","place":["D\u00fcsseldorf, Germany"]}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Ad\u00e9la\u00efde","family":"Raguin","sequence":"additional","affiliation":[{"name":"Institute for Computational Cell Biology & Bioeconomy Science Center (BioSC)","place":["D\u00fcsseldorf, Germany"]},{"name":"Heinrich Heine University D\u00fcsseldorf","place":["D\u00fcsseldorf, Germany"]}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-8613-1447","authenticated-orcid":true,"given":"Holger","family":"Gohlke","sequence":"additional","affiliation":[{"name":"Institute for Pharmaceutical and Medicinal Chemistry & Bioeconomy Science Center (BioSC)","place":["D\u00fcsseldorf, Germany"]},{"name":"Heinrich Heine University D\u00fcsseldorf","place":["D\u00fcsseldorf, Germany"]},{"name":"Institute of Bio- and Geosciences (IBG-4: Bioinformatics)","place":["J\u00fclich, Germany"]},{"name":"Forschungszentrum J\u00fclich","place":["J\u00fclich, Germany"]}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"316","published-online":{"date-parts":[[2025,4,26]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"crossref","DOI":"10.1093\/oso\/9780198803195.001.0001","volume-title":"Computer Simulation of Liquids","author":"Allen M. P.","year":"2017"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.20035"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.9b00591"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.6b00186"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.21367"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1016\/j.bbagen.2014.08.004"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.7b01169"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1021\/jp910674d"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.2c00710"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.3c01347"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.2c01048"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.26434\/chemrxiv-2024-2svr7"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1021\/acs.joc.8b02740"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1021\/j100142a004"},{"key":"ref15\/cit15","unstructured":"Case, D. A.; H. M. A; Belfon, K.; Ben-Shalom, I. Y.; Berryman, J. T.; Brozell, S. R.; Cerutti, D. S.; Cheatham, T. E.; Cisneros, G. A.; Cruzeiro, V. W. D.; Darden, T. A.; Forouzesh, N.; Giamba\u015fu, G.; Giese, T.; Gilson, M. K.; Gohlke, H.; Goetz, A. W.; Harris, J.; Izadi, S.; Izmailov, S.A.; Kasavajhala, K.; Kaymak, M.C.; King, E.; Kovalenko, A.; Kurtzman, T.; Lee, T. S.; Li, P.; Lin, C.; Liu, J.; Luchko, T.; Luo, R.; Machado, M.; Man, V.; Manathunga, M.; Merz, K. M.; Miao, Y.; Mikhailovskii, O.; Monard, G.; Nguyen, H.; O\u2019Hearn, K. A.; Onufriev, A.; Pan, F.; Pantano, S.; Qi, R.; Rahnamoun, A.; Roe, D. R.; Roitberg, A.; Sagui, C.; Schott-Verdugo, S.; Shajan, A.; Shen, J.; Simmerling, C.L.; Skrynnikov, N. R.; Smith, J.; Swails, J.; Walker, R. C.; Wang, J.; Wang, J.; Wei, H.; Wu, X.; Wu, Y.; Xiong, Y.; Xue, Y.; York, D. M.; Zhao, S.; Zhu, Q.; Kollman, P. A.\n                      Amber 2023\n                      ; AMD, 2023."},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1002\/1096-987X(200009)21:12<1049::AID-JCC3>3.0.CO;2-F"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.2c00230"},{"key":"ref18\/cit18","unstructured":"Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Petersson, G. A.; Nakatsuji, H.\n                      Gaussian 16\n                      Rev. C.01; Gaussian Inc., 2016."},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.3c01153"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.3c00659"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1002\/qua.26035"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.7b00174"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkr288"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1002\/bip.360291005"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1016\/0263-7855(96)00018-5"},{"key":"ref26\/cit26","unstructured":"Schrodinger, L. L. C.\n                      The PyMOL Molecular Graphics System\n                      , Version 1.8; 2015."},{"key":"ref27\/cit27","unstructured":"Landrum, G.\n                      RDKit: Open-source cheminformatics\n                      ; https:\/\/www.rdkit.org (accessed August 28th, 2024). 2010."}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.5c00041","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.5c00041","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,5,12]],"date-time":"2025-05-12T04:11:42Z","timestamp":1747023102000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.5c00041"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2025,4,26]]},"references-count":27,"journal-issue":{"issue":"9","published-print":{"date-parts":[[2025,5,12]]}},"alternative-id":["10.1021\/acs.jcim.5c00041"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.5c00041","relation":{"has-preprint":[{"id-type":"doi","id":"10.1101\/2025.01.07.631713","asserted-by":"object"}]},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2025,4,26]]}}}