{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,24]],"date-time":"2026-10-24T00:06:56Z","timestamp":1792800416683,"version":"4.5.0"},"reference-count":32,"publisher":"American Chemical Society (ACS)","issue":"16","license":[{"start":{"date-parts":[[2023,7,26]],"date-time":"2023-07-26T00:00:00Z","timestamp":1690329600000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/100000057","name":"National Institute of General Medical Sciences","doi-asserted-by":"publisher","award":["R01 GM135473"],"award-info":[{"award-number":["R01 GM135473"]}],"id":[{"id":"10.13039\/100000057","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100000057","name":"National Institute of General Medical Sciences","doi-asserted-by":"publisher","award":["R24 GM136984"],"award-info":[{"award-number":["R24 GM136984"]}],"id":[{"id":"10.13039\/100000057","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100000078","name":"Division of Materials Research","doi-asserted-by":"publisher","award":["1933525"],"award-info":[{"award-number":["1933525"]}],"id":[{"id":"10.13039\/100000078","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Theory Comput."],"published-print":{"date-parts":[[2023,8,22]]},"DOI":"10.1021\/acs.jctc.3c00300","type":"journal-article","created":{"date-parts":[[2023,7,26]],"date-time":"2023-07-26T15:54:13Z","timestamp":1690386853000},"page":"5503-5515","source":"Crossref","is-referenced-by-count":39,"title":["Protein\u2013Ligand CH\u2212\u03c0 Interactions: Structural Informatics, Energy Function Development, and Docking Implementation"],"prefix":"10.1021","volume":"19","author":[{"ORCID":"https:\/\/orcid.org\/0009-0005-0281-1418","authenticated-orcid":true,"given":"Yao","family":"Xiao","sequence":"first","affiliation":[{"name":"Complex Carbohydrate Research Center, University of Georgia, Athens, Georgia 30602, United States"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2400-6293","authenticated-orcid":true,"given":"Robert J.","family":"Woods","sequence":"additional","affiliation":[{"name":"Complex Carbohydrate Research Center, University of Georgia, Athens, Georgia 30602, United States"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2023,7,26]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1038\/sj.onc.1202170"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1016\/j.compbiolchem.2018.12.023"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1016\/s0092-8674(02)01201-1"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1517\/14728222.2016.1111873"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1101\/cshperspect.a006080"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1007\/s12539-019-00327-w"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1186\/1471-2105-9-126"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1038\/s41596-021-00659-2"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1016\/s0040-4039(01)83692-3"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1007\/s00894-014-2136-5"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.3390\/molecules22071038"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1021\/acschembio.1c00413"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1021\/ar300024d"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1002\/anie.202003732"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.21334"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.5b00834"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1093\/bioinformatics\/btg224"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.21256"},{"key":"ref19\/cit19","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.; 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.; Heyd, J. J.; Brothers, E.; Kudin, K. N.; Staroverov, V. N.; Keith, T.; Kobayashi, R.; Normand, J.; Raghavachari, K.; Rendell, A.; 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. Gaussian 09, Revision D.01; Gaussian, Inc.: Wallingford CT, 2016."},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1021\/cr00031a007"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.8b00545"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1021\/ja993972j"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1021\/jp062740l"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1039\/c5cp04684j"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1038\/srep22304"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1080\/00268976500100551"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1021\/ja4040472"},{"key":"ref28\/cit28","unstructured":"Huang, C. C.; Couch, G. S.; Pettersen, E. F.; Ferrin, T. E. Chimera: An Extensible Molecular Modeling Application Constructed Using Standard Components; World Scientific, 1996; Vol. 1, p 724."},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.20084"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1016\/j.cplett.2011.04.004"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.21582"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1021\/ja512053t"}],"container-title":["Journal of Chemical Theory and Computation"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jctc.3c00300","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jctc.3c00300","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,8,22]],"date-time":"2023-08-22T08:53:24Z","timestamp":1692694404000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jctc.3c00300"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2023,7,26]]},"references-count":32,"journal-issue":{"issue":"16","published-print":{"date-parts":[[2023,8,22]]}},"alternative-id":["10.1021\/acs.jctc.3c00300"],"URL":"https:\/\/doi.org\/10.1021\/acs.jctc.3c00300","relation":{},"ISSN":["1549-9618","1549-9626"],"issn-type":[{"value":"1549-9618","type":"print"},{"value":"1549-9626","type":"electronic"}],"subject":[],"published":{"date-parts":[[2023,7,26]]}}}