{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,5,3]],"date-time":"2026-05-03T07:08:08Z","timestamp":1777792088195,"version":"3.51.4"},"reference-count":59,"publisher":"American Chemical Society (ACS)","issue":"10","license":[{"start":{"date-parts":[[2019,9,17]],"date-time":"2019-09-17T00:00:00Z","timestamp":1568678400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2019,9,17]],"date-time":"2019-09-17T00:00:00Z","timestamp":1568678400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2019,9,17]],"date-time":"2019-09-17T00:00:00Z","timestamp":1568678400000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-045"}],"funder":[{"DOI":"10.13039\/100010661","name":"Horizon 2020 Framework Programme","doi-asserted-by":"publisher","id":[{"id":"10.13039\/100010661","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2019,10,28]]},"DOI":"10.1021\/acs.jcim.9b00665","type":"journal-article","created":{"date-parts":[[2019,9,17]],"date-time":"2019-09-17T10:47:46Z","timestamp":1568717266000},"page":"4093-4099","source":"Crossref","is-referenced-by-count":44,"title":["Sharing Data from Molecular Simulations"],"prefix":"10.1021","volume":"59","author":[{"given":"Mark","family":"Abraham","sequence":"first","affiliation":[{"name":"Science for Life Laboratory, Department of Applied Physics, KTH Royal Institute of Technology, Box 1031, SE-171 21 Solna, Sweden"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Rossen","family":"Apostolov","sequence":"additional","affiliation":[{"name":"PDC Center for High Performance Computing, School of Electrical Engineering and Computer Science, KTH Royal Institute of Technology, 114 28 Stockholm, Sweden"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Jonathan","family":"Barnoud","sequence":"additional","affiliation":[{"name":"University of Groningen, 9712 CP Groningen, Netherlands"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Paul","family":"Bauer","sequence":"additional","affiliation":[{"name":"Science for Life Laboratory, Department of Applied Physics, KTH Royal Institute of Technology, Box 1031, SE-171 21 Solna, Sweden"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Christian","family":"Blau","sequence":"additional","affiliation":[{"name":"Science for Life Laboratory, Department of Applied Physics, KTH Royal Institute of Technology, Box 1031, SE-171 21 Solna, Sweden"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7369-1322","authenticated-orcid":true,"given":"Alexandre M.J.J.","family":"Bonvin","sequence":"additional","affiliation":[{"name":"Faculty of Science, Utrecht University, Bijvoet Center, Utrecht, The Netherlands"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4524-4773","authenticated-orcid":true,"given":"Matthieu","family":"Chavent","sequence":"additional","affiliation":[{"name":"IPBS, Universit\u00e9 Paul Sabatier, F-31062 Toulouse, France"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0542-119X","authenticated-orcid":true,"given":"John","family":"Chodera","sequence":"additional","affiliation":[{"name":"Computational and Systems Biology Program, Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center, New York, New York 10065, United States"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Karmen","family":"\u010condi\u0107-Jurki\u0107","sequence":"additional","affiliation":[{"name":"Computational and Systems Biology Program, Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center, New York, New York 10065, United States"},{"name":"Open Force Field Consortium,"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0828-3899","authenticated-orcid":true,"given":"Lucie","family":"Delemotte","sequence":"additional","affiliation":[{"name":"Science for Life Laboratory, Department of Applied Physics, KTH Royal Institute of Technology, Box 1031, SE-171 21 Solna, Sweden"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3270-3144","authenticated-orcid":true,"given":"Helmut","family":"Grubm\u00fcller","sequence":"additional","affiliation":[{"name":"Max Planck Institute for Biophysical Chemistry, 37077 Goettingen, Germany"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Rebecca J.","family":"Howard","sequence":"additional","affiliation":[{"name":"Science for Life Laboratory, Department of Applied Physics, KTH Royal Institute of Technology, Box 1031, SE-171 21 Solna, Sweden"},{"name":"Science for Life Laboratory, Department of Biochemistry and Biophysics, Stockholm University,\rBox 1031, SE-171 21 Solna, Sweden"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"E. Joseph","family":"Jordan","sequence":"additional","affiliation":[{"name":"Science for Life Laboratory, Department of Biochemistry and Biophysics, Stockholm University,\rBox 1031, SE-171 21 Solna, Sweden"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Erik","family":"Lindahl","sequence":"additional","affiliation":[{"name":"Science for Life Laboratory, Department of Applied Physics, KTH Royal Institute of Technology, Box 1031, SE-171 21 Solna, Sweden"},{"name":"Science for Life Laboratory, Department of Biochemistry and Biophysics, Stockholm University,\rBox 1031, SE-171 21 Solna, Sweden"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8728-1006","authenticated-orcid":true,"given":"O. H. Samuli","family":"Ollila","sequence":"additional","affiliation":[{"name":"Institute of Biotechnology, University of Helsinki, 00100 Helsinki, Finland"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1844-4449","authenticated-orcid":true,"given":"Jana","family":"Selent","sequence":"additional","affiliation":[{"name":"Research Programme on Biomedical Informatics, Hospital del Mar Medical Research Institute (IMIM) & Department of Experimental and Health Sciences, Pompeu Fabra University, 08002 Barcelona, Spain"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-8626-0900","authenticated-orcid":true,"given":"Daniel G. A.","family":"Smith","sequence":"additional","affiliation":[{"name":"The Molecular Sciences Software Institute, Blacksburg, Virginia 24060, United States"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-8800-7669","authenticated-orcid":true,"given":"Phillip J.","family":"Stansfeld","sequence":"additional","affiliation":[{"name":"Department of Biochemistry, University of Oxford, Oxford OX1 2JD, U.K."}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Johanna K.S.","family":"Tiemann","sequence":"additional","affiliation":[{"name":"Institute of Medical Physics and Biophysics, Faculty of Medicine, University Leipzig, Leipzig 04107, Germany"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Mikael","family":"Trellet","sequence":"additional","affiliation":[{"name":"Faculty of Science, Utrecht University, Bijvoet Center, Utrecht, The Netherlands"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Christopher","family":"Woods","sequence":"additional","affiliation":[{"name":"University of Bristol, Bristol BS8 1TH, U.K."}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4414-8352","authenticated-orcid":true,"given":"Artem","family":"Zhmurov","sequence":"additional","affiliation":[{"name":"Science for Life Laboratory, Department of Applied Physics, KTH Royal Institute of Technology, Box 1031, SE-171 21 Solna, Sweden"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"316","published-online":{"date-parts":[[2019,9,17]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1016\/j.softx.2015.06.001"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1039\/C7SC04531J"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.25840"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1016\/j.jmgm.2010.06.010"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.6b00049"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.24660"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1021\/acs.chemrev.8b00460"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1126\/science.aat4010"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1016\/j.jmb.2016.05.024"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1016\/j.sbi.2016.06.007"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pcbi.1006649"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1016\/j.str.2012.01.010"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.3389\/fninf.2017.00076"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.12688\/f1000research.5773.1"},{"key":"ref15\/cit15","first-page":"1802.03311","author":"Barba L. A.","year":"2018","journal-title":"arXiv.org"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.33011\/livecoms.1.1.5067"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1021\/ci400197w"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.1904409116"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.1905744116"},{"key":"ref20\/cit20","doi-asserted-by":"crossref","first-page":"2817","DOI":"10.1038\/s41467-018-05227-z","volume":"9","year":"2018","journal-title":"Nat. Commun."},{"key":"ref21\/cit21","author":"Bentley N.","year":"2019","journal-title":"eLIFE"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1016\/j.str.2017.08.001"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.20289"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.21287"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1002\/wcms.1121"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.8b00529"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1021\/ct300857j"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pcbi.1005575"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1016\/S0076-6879(97)77032-0"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.23495"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1038\/sdata.2016.18"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1016\/0263-7855(96)00018-5"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1021\/ct400341p"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.21787"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.25080\/Majora-629e541a-00e"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1016\/j.bpj.2015.08.015"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1109\/IEMBS.2009.5335065"},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.23753"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.6b00103"},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.5b00935"},{"key":"ref41\/cit41","doi-asserted-by":"publisher","DOI":"10.1002\/qua.22372"},{"key":"ref42\/cit42","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-016-9977-1"},{"key":"ref43\/cit43","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.8b00544"},{"key":"ref44\/cit44","doi-asserted-by":"publisher","DOI":"10.1038\/nchem.1149"},{"key":"ref45\/cit45","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpcb.5b04878"},{"key":"ref46\/cit46","doi-asserted-by":"publisher","DOI":"10.1038\/s41592-019-0506-8"},{"key":"ref47\/cit47","doi-asserted-by":"publisher","DOI":"10.1038\/nmeth.4497"},{"key":"ref48\/cit48","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-018-0141-y"},{"key":"ref49\/cit49","doi-asserted-by":"publisher","DOI":"10.1186\/s13321-016-0155-1"},{"key":"ref50\/cit50","doi-asserted-by":"publisher","DOI":"10.1016\/j.tibs.2019.06.004"},{"key":"ref51\/cit51","doi-asserted-by":"publisher","DOI":"10.1038\/nsb1203-980"},{"key":"ref52\/cit52","doi-asserted-by":"publisher","DOI":"10.1007\/s00232-010-9296-8"},{"key":"ref53\/cit53","doi-asserted-by":"publisher","DOI":"10.1093\/bioinformatics\/btx037"},{"key":"ref54\/cit54","doi-asserted-by":"publisher","DOI":"10.1016\/j.str.2010.07.013"},{"key":"ref55\/cit55","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkv1301"},{"key":"ref56\/cit56","doi-asserted-by":"publisher","DOI":"10.1038\/nrg2573"},{"key":"ref57\/cit57","doi-asserted-by":"publisher","DOI":"10.1016\/j.tibs.2017.01.001"},{"key":"ref58\/cit58","doi-asserted-by":"publisher","DOI":"10.1016\/j.str.2015.05.006"},{"key":"ref59\/cit59","doi-asserted-by":"publisher","DOI":"10.33011\/livecoms.1.1.2031"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.9b00665","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,4,16]],"date-time":"2023-04-16T02:19:21Z","timestamp":1681611561000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.9b00665"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2019,9,17]]},"references-count":59,"journal-issue":{"issue":"10","published-print":{"date-parts":[[2019,10,28]]}},"alternative-id":["10.1021\/acs.jcim.9b00665"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.9b00665","relation":{"has-preprint":[{"id-type":"doi","id":"10.26434\/chemrxiv.9775493.v1","asserted-by":"object"}]},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2019,9,17]]}}}