{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,4,16]],"date-time":"2026-04-16T08:20:58Z","timestamp":1776327658652,"version":"3.50.1"},"reference-count":29,"publisher":"American Chemical Society (ACS)","issue":"2","license":[{"start":{"date-parts":[[2018,4,5]],"date-time":"2018-04-05T00:00:00Z","timestamp":1522886400000},"content-version":"vor","delay-in-days":78,"URL":"http:\/\/pubs.acs.org\/page\/policy\/authorchoice_termsofuse.html"}],"funder":[{"DOI":"10.13039\/501100009531","name":"Istituto Italiano di Tecnologia","doi-asserted-by":"crossref","id":[{"id":"10.13039\/501100009531","id-type":"DOI","asserted-by":"crossref"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2018,2,26]]},"DOI":"10.1021\/acs.jcim.7b00680","type":"journal-article","created":{"date-parts":[[2018,1,17]],"date-time":"2018-01-17T16:10:43Z","timestamp":1516205443000},"page":"219-224","source":"Crossref","is-referenced-by-count":60,"title":["BiKi Life Sciences: A New Suite for Molecular Dynamics and Related Methods in Drug Discovery"],"prefix":"10.1021","volume":"58","author":[{"given":"Sergio","family":"Decherchi","sequence":"first","affiliation":[{"name":"Computational Sciences, Istituto Italiano di Tecnologia, Via Morego 30, 16163 Genova, Italy"},{"name":"BiKi Technologies s.r.l, Via XX Settembre, n. 33\/10, 16121 Genova, Italy"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1251-583X","authenticated-orcid":true,"given":"Giovanni","family":"Bottegoni","sequence":"additional","affiliation":[{"name":"Heptares Therapeutics Ltd, BioPark, Broadwater Road, AL73AX, Welwyn Garden City, U.K."}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3012-3557","authenticated-orcid":true,"given":"Andrea","family":"Spitaleri","sequence":"additional","affiliation":[{"name":"BiKi Technologies s.r.l, Via XX Settembre, n. 33\/10, 16121 Genova, Italy"},{"name":"Concept Lab, Istituto Italiano di Tecnologia, Via Morego 30, 16163 Genova, Italy"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2480-7151","authenticated-orcid":true,"given":"Walter","family":"Rocchia","sequence":"additional","affiliation":[{"name":"Concept Lab, Istituto Italiano di Tecnologia, Via Morego 30, 16163 Genova, Italy"}]},{"given":"Andrea","family":"Cavalli","sequence":"additional","affiliation":[{"name":"Computational Sciences, Istituto Italiano di Tecnologia, Via Morego 30, 16163 Genova, Italy"},{"name":"Department of Pharmacy and Biotechnology, University of Bologna, Via Belmeloro 6, 40126 Bologna, Italy"}]}],"member":"316","published-online":{"date-parts":[[2018,1,17]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.5b01684"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1145\/1364782.1364802"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.7b01088"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1021\/ja202726y"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1038\/ncomms7155"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.1103547108"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.1424461112"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1038\/srep11539"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.6b00632"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1021\/acscentsci.7b00211"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.6b00475"},{"key":"ref99\/cit99","doi-asserted-by":"publisher","DOI":"10.1016\/j.cpc.2013.09.018"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1016\/0263-7855(96)00018-5"},{"key":"ref13\/cit13","volume-title":"AMBER 2017","author":"Case D. A.","year":"2017"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1002\/prot.22711"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.5b00255"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.20035"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1016\/j.jmgm.2005.12.005"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1016\/j.cpc.2010.04.018"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.21507"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1021\/ci600553y"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.20945"},{"key":"ref22\/cit22","doi-asserted-by":"crossref","first-page":"199","DOI":"10.1007\/978-3-319-12211-3_10","volume-title":"Computational Electrostatics for Biological Applications: Geometric and Numerical Approaches to the Description of Electrostatic Interaction Between Macromolecules","author":"Decherchi S.","year":"2015"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pone.0059744"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkr703"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.20289"},{"key":"ref26\/cit26","doi-asserted-by":"crossref","unstructured":"P\u00e1ll, S.; Abraham, M. J.; Kutzner, C.; Hess, B.; Lindahl, E. Tackling Exascale Software Challenges in Molecular Dynamics Simulations with GROMACS. In  Solving Software Challenges for Exascale: International Conference on Exascale Applications and Software, EASC 2014, Stockholm, Sweden, April 2\u20133, 2014; revised selected papers, Markidis, S., Laure, E., Eds. Springer International Publishing: Cham, 2015; pp 3\u201327.","DOI":"10.1007\/978-3-319-15976-8_1"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.5b00169"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1021\/ci600253e"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"http:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.7b00680","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.7b00680","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,4,16]],"date-time":"2023-04-16T14:28:33Z","timestamp":1681655313000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.7b00680"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2018,1,17]]},"references-count":29,"journal-issue":{"issue":"2","published-print":{"date-parts":[[2018,2,26]]}},"alternative-id":["10.1021\/acs.jcim.7b00680"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.7b00680","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2018,1,17]]}}}