{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,4,13]],"date-time":"2026-04-13T06:16:44Z","timestamp":1776061004198,"version":"3.50.1"},"reference-count":68,"publisher":"American Chemical Society (ACS)","issue":"2","license":[{"start":{"date-parts":[[2021,1,14]],"date-time":"2021-01-14T00:00:00Z","timestamp":1610582400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2021,1,14]],"date-time":"2021-01-14T00:00:00Z","timestamp":1610582400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2021,1,14]],"date-time":"2021-01-14T00:00:00Z","timestamp":1610582400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"funder":[{"DOI":"10.13039\/501100001665","name":"Agence Nationale de la Recherche","doi-asserted-by":"publisher","award":["ANR-17-CE29-0005-01"],"award-info":[{"award-number":["ANR-17-CE29-0005-01"]}],"id":[{"id":"10.13039\/501100001665","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2021,2,22]]},"DOI":"10.1021\/acs.jcim.0c01188","type":"journal-article","created":{"date-parts":[[2021,1,15]],"date-time":"2021-01-15T04:58:16Z","timestamp":1610686696000},"page":"795-809","source":"Crossref","is-referenced-by-count":27,"title":["A Step toward the Quantification of Noncovalent Interactions in Large Biological Systems: The Independent Gradient Model-Extremely Localized Molecular Orbital Approach"],"prefix":"10.1021","volume":"61","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-5438-2652","authenticated-orcid":true,"given":"Erna K.","family":"Wieduwilt","sequence":"first","affiliation":[{"name":"Universit\u00e9 de Lorraine & CNRS, Laboratoire de Physique et Chimie Th\u00e9oriques, UMR CNRS 7019, 1 Boulevard Arago, Metz F-57078, France"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Jean-Charles","family":"Boisson","sequence":"additional","affiliation":[{"name":"CReSTIC EA 3804, Universit\u00e9 de Reims Champagne-Ardenne, Moulin de la Housse, Reims Cedex 02 BP39, F-51687, France"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1225-2577","authenticated-orcid":true,"given":"Giancarlo","family":"Terraneo","sequence":"additional","affiliation":[{"name":"Laboratory of Supramolecular and Bio-Nanomaterials (SupraBioNanoLab), Department of Chemistry, Materials and Chemical Engineering \u201cGiulio Natta\u201d, Politecnico di Milano, Via L. Mancinelli 7, Milan I-20131, Italy"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9308-6947","authenticated-orcid":true,"given":"Eric","family":"H\u00e9non","sequence":"additional","affiliation":[{"name":"Institut de Chimie Mol\u00e9culaire de Reims UMR CNRS 7312, Universit\u00e9 de Reims Champagne-Ardenne, Moulin de la Housse, Reims Cedex 02 BP39, F-51687, France"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3511-4855","authenticated-orcid":true,"given":"Alessandro","family":"Genoni","sequence":"additional","affiliation":[{"name":"Universit\u00e9 de Lorraine & CNRS, Laboratoire de Physique et Chimie Th\u00e9oriques, UMR CNRS 7019, 1 Boulevard Arago, Metz F-57078, France"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"316","published-online":{"date-parts":[[2021,1,14]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1002\/prot.21253"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1016\/S0167-7306(08)60373-7"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1017\/S0033583501003687"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemrev.5b00683"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1021\/jm980536j"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.21334"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1016\/S0065-3233(03)66002-X"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1021\/cr00031a008"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1002\/wcms.86"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1039\/C4CS00375F"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1002\/wcms.1345"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1021\/ct0501093"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1039\/C5CP07021J"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpca.6b10295"},{"key":"ref15\/cit15","doi-asserted-by":"crossref","DOI":"10.1093\/oso\/9780198551683.001.0001","volume-title":"Atoms in Molecules: A Quantum Theory","author":"Bader R. F. W.","year":"1990"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1021\/ct500490b"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpclett.9b00220"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1021\/ja100936w"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1021\/ct100641a"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.9b00950"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.0c00063"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1002\/chem.201201290"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1107\/S0021889813020098"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1039\/C7CP02110K"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1002\/cphc.201701325"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.9b01016"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpca.9b09845"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1021\/jp981794v"},{"key":"ref29\/cit29","unstructured":"Klein, J.; Pluot, E.; Rubez, G.; Boisson, J.C.; H\u00e9non, E.IGMPlot Revision 2.6.7; 2020."},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1021\/acscentsci.8b00551"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1039\/C9SC02696G"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.0c00197"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1088\/2632-2153\/ab5929"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.5b01007"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.5b01008"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpca.8b09056"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1007\/BF00574903"},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.1016\/S0166-1280(03)00296-3"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.1007\/s00214-006-0200-7"},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.1007\/s00214-004-0585-0"},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.20213"},{"key":"ref42\/cit42","doi-asserted-by":"publisher","DOI":"10.1016\/j.cplett.2005.09.011"},{"key":"ref43\/cit43","doi-asserted-by":"publisher","DOI":"10.1063\/1.2961015"},{"key":"ref44\/cit44","doi-asserted-by":"publisher","DOI":"10.1016\/j.theochem.2008.07.013"},{"key":"ref45\/cit45","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpclett.9b02646"},{"key":"ref46\/cit46","doi-asserted-by":"publisher","DOI":"10.1039\/c6sc05504d"},{"key":"ref47\/cit47","doi-asserted-by":"publisher","DOI":"10.1002\/chem.201705952"},{"key":"ref48\/cit48","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.25102"},{"key":"ref49\/cit49","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.24893"},{"key":"ref50\/cit50","doi-asserted-by":"publisher","DOI":"10.3390\/cryst10060473"},{"key":"ref51\/cit51","doi-asserted-by":"publisher","DOI":"10.1007\/430_2020_62"},{"key":"ref52\/cit52","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpca.9b08882"},{"key":"ref53\/cit53","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.0c00084"},{"key":"ref54\/cit54","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.0c00956"},{"key":"ref55\/cit55","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.9b00658"},{"key":"ref56\/cit56","doi-asserted-by":"publisher","DOI":"10.1021\/ja00033a053"},{"key":"ref57\/cit57","doi-asserted-by":"publisher","DOI":"10.1111\/j.1432-1033.1991.tb16023.x"},{"key":"ref58\/cit58","doi-asserted-by":"publisher","DOI":"10.1002\/open.201900350"},{"key":"ref59\/cit59","doi-asserted-by":"publisher","DOI":"10.1016\/0022-2836(87)90679-6"},{"key":"ref60\/cit60","doi-asserted-by":"publisher","DOI":"10.1021\/bi902007b"},{"key":"ref61\/cit61","doi-asserted-by":"publisher","DOI":"10.1110\/ps.0241903"},{"key":"ref62\/cit62","doi-asserted-by":"publisher","DOI":"10.1039\/D0SC03060K"},{"key":"ref63\/cit63","doi-asserted-by":"publisher","DOI":"10.1002\/pro.3330"},{"key":"ref64\/cit64","doi-asserted-by":"publisher","DOI":"10.1107\/S0907444909042073"},{"key":"ref65\/cit65","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkm216"},{"key":"ref66\/cit66","unstructured":"Case, D.; Ben-Shalom, I.; Brozell, S. R.; Cerutti, D. S.; Cheatham, T. E.; Cruzeiro, V.; Darden, T. A.; Duke, R. E.; Ghoreishi, D.; Gilson, M. K.; Gohlke, H.; Goetz, A. W.; Greene, D.; Harris, R.; Homeyer, N.; Izadi, S.; Kovalenko, A.; Kurtzman, T.; Lee, T. S.; LeGrand, S.; Li, P.; Lin, C.; Liu, J.; Luchko, T.; Luo, R.; Mermelstein, D. J.; Merz, K. M.; Miao, Y.; Monard, G.; Nguyen, C.; Nguyen, H.; Omelyan, I.; Onufriev, A.; Pan, F.; Qi, R.; Roe, D. R.; Roitberg, A.; Sagui, C.; Schott-Verdugo, S.; Shen, J.; Simmerling, C. L.; Smith, J.; Salomon-Ferrer, R.; Swails, J.; Walker, R. C.; Wang, J.; Wei, H.; Wolf, R. M.; Wu, X.; Xiao, L.; York, D. M.; Kollman, P. A.Amber 2018; University of California, San Franscisco."},{"key":"ref67\/cit67","doi-asserted-by":"publisher","DOI":"10.1002\/(SICI)1096-987X(19991115)20:14<1468::AID-JCC2>3.0.CO;2-0"},{"key":"ref68\/cit68","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.; Li, X.; Caricato, M.; Marenich, A. V.; Bloino, J.; Janesko, B. G.; Gomperts, R.; Mennucci, B.; Hratchian, H. P.; Ortiz, J. V.; Izmaylov, A. F.; Sonnenberg, J. L.; Williams-Young, D.; Ding, F.; Lipparini, F.; Egidi, F.; Goings, J.; Peng, B.; Petrone, A.; Henderson, T.; Ranasinghe, D.; Zakrzewski, V. G.; Gao, J.; Rega, N.; Zheng, G.; Liang, W.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Vreven, T.; Throssell, K.; Montgomery, J. A., Jr.; Peralta, J. E.; Ogliaro, F.; Bearpark, M. J.; Heyd, J. J.; Brothers, E. N.; Kudin, K. N.; Staroverov, V. N.; Keith, T. A.; Kobayashi, R.; Normand, J.; Raghavachari, K.; Rendell, A. P.; Burant, J. C.; Iyengar, S. S.; Tomasi, J.; Cossi, M.; Millam, J. M.; Klene, M.; Adamo, C.; Cammi, R.; Ochterski, J. W.; Martin, R. L.; Morokuma, K.; Farkas, O.; Foresman, J. B.; Fox, D. J.Gaussian16, Revision C.01; Gaussian Inc.: Wallingford, CT, 2016."}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.0c01188","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2024,8,22]],"date-time":"2024-08-22T12:05:57Z","timestamp":1724328357000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.0c01188"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2021,1,14]]},"references-count":68,"journal-issue":{"issue":"2","published-print":{"date-parts":[[2021,2,22]]}},"alternative-id":["10.1021\/acs.jcim.0c01188"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.0c01188","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2021,1,14]]}}}