{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,3,21]],"date-time":"2026-03-21T09:42:56Z","timestamp":1774086176003,"version":"3.50.1"},"reference-count":50,"publisher":"American Chemical Society (ACS)","issue":"5","funder":[{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["21173154"],"award-info":[{"award-number":["21173154"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100002855","name":"Ministry of Science and Technology of the People's Republic of China","doi-asserted-by":"publisher","award":["2012CBB25803"],"award-info":[{"award-number":["2012CBB25803"]}],"id":[{"id":"10.13039\/501100002855","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100012246","name":"Priority Academic Program Development of Jiangsu Higher Education Institutions","doi-asserted-by":"crossref","id":[{"id":"10.13039\/501100012246","id-type":"DOI","asserted-by":"crossref"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2015,5,26]]},"DOI":"10.1021\/acs.jcim.5b00025","type":"journal-article","created":{"date-parts":[[2015,4,20]],"date-time":"2015-04-20T15:53:19Z","timestamp":1429545199000},"page":"998-1011","source":"Crossref","is-referenced-by-count":27,"title":["Transport Behavior of a Single Ca<sup>2+<\/sup>, K<sup>+<\/sup>, and Na<sup>+<\/sup> in a Water-Filled Transmembrane Cyclic Peptide Nanotube"],"prefix":"10.1021","volume":"55","author":[{"given":"Xiliang","family":"Yan","sequence":"first","affiliation":[{"name":"College of Chemistry, Chemical\rEngineering and Materials Science, Soochow University, Suzhou 215123, People\u2019s Republic of China"}]},{"given":"Jianfen","family":"Fan","sequence":"additional","affiliation":[{"name":"College of Chemistry, Chemical\rEngineering and Materials Science, Soochow University, Suzhou 215123, People\u2019s Republic of China"}]},{"given":"Yi","family":"Yu","sequence":"additional","affiliation":[{"name":"College of Chemistry, Chemical\rEngineering and Materials Science, Soochow University, Suzhou 215123, People\u2019s Republic of China"}]},{"given":"Jian","family":"Xu","sequence":"additional","affiliation":[{"name":"College of Chemistry, Chemical\rEngineering and Materials Science, Soochow University, Suzhou 215123, People\u2019s Republic of China"}]},{"given":"Mingming","family":"Zhang","sequence":"additional","affiliation":[{"name":"College of Chemistry, Chemical\rEngineering and Materials Science, Soochow University, Suzhou 215123, People\u2019s Republic of China"}]}],"member":"316","published-online":{"date-parts":[[2015,5,1]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"crossref","first-page":"324","DOI":"10.1038\/366324a0","volume":"366","author":"Ghadiri M. R.","year":"1993","journal-title":"Nature"},{"key":"ref2\/cit2","doi-asserted-by":"crossref","first-page":"15678","DOI":"10.1021\/ja903400n","volume":"131","author":"Garc\u00eda-Fandi\u00f1o R.","year":"2009","journal-title":"J. Am. Chem. Soc."},{"key":"ref3\/cit3","doi-asserted-by":"crossref","first-page":"12183","DOI":"10.1021\/jp1039207","volume":"114","author":"Liu J.","year":"2010","journal-title":"J. Phys. Chem. B"},{"key":"ref4\/cit4","doi-asserted-by":"crossref","first-page":"445707","DOI":"10.1088\/0957-4484\/22\/44\/445707","volume":"22","author":"Rahmat F.","year":"2011","journal-title":"Nanotechnology"},{"key":"ref5\/cit5","doi-asserted-by":"crossref","first-page":"268","DOI":"10.1016\/j.bpc.2006.03.019","volume":"124","author":"Mamonov A. B.","year":"2006","journal-title":"Biophys. Chem."},{"key":"ref6\/cit6","doi-asserted-by":"crossref","first-page":"155104","DOI":"10.1063\/1.2904461","volume":"128","author":"Ba\u015ftu\u011f T.","year":"2008","journal-title":"J. Chem. Phys."},{"key":"ref7\/cit7","doi-asserted-by":"crossref","first-page":"13881","DOI":"10.1021\/jp105820u","volume":"114","author":"Li Y.","year":"2010","journal-title":"J. Phys. Chem. B"},{"key":"ref8\/cit8","doi-asserted-by":"crossref","first-page":"47","DOI":"10.1016\/j.commatsci.2013.05.013","volume":"78","author":"Liu D. Y.","year":"2013","journal-title":"Comput. Mater. Sci."},{"key":"ref9\/cit9","doi-asserted-by":"crossref","first-page":"2132","DOI":"10.1021\/ci300185c","volume":"52","author":"Liu J.","year":"2012","journal-title":"J. Chem. Inf. Model."},{"key":"ref10\/cit10","first-page":"1","volume":"20","author":"Li H.","year":"2014","journal-title":"J. Mol. Model."},{"key":"ref11\/cit11","doi-asserted-by":"crossref","first-page":"L47","DOI":"10.1016\/j.bpj.2010.01.064","volume":"98","author":"Bucher D.","year":"2010","journal-title":"Biophys. J."},{"key":"ref12\/cit12","doi-asserted-by":"crossref","first-page":"831","DOI":"10.1016\/j.jmb.2010.07.006","volume":"401","author":"Egwolf B.","year":"2010","journal-title":"J. Mol. Biol."},{"key":"ref13\/cit13","doi-asserted-by":"crossref","first-page":"415","DOI":"10.1085\/jgp.201010577","volume":"137","author":"Roux B.","year":"2011","journal-title":"J. Gen. Physiol."},{"key":"ref14\/cit14","doi-asserted-by":"crossref","first-page":"1272","DOI":"10.1016\/j.bbrc.2012.12.055","volume":"430","author":"Ke S.","year":"2013","journal-title":"Biochem. Biophy. Res. Commun."},{"key":"ref15\/cit15","doi-asserted-by":"crossref","first-page":"e1002476","DOI":"10.1371\/journal.pcbi.1002476","volume":"8","author":"Furini S.","year":"2012","journal-title":"PLoS Comput. Biol."},{"key":"ref16\/cit16","doi-asserted-by":"crossref","first-page":"1840","DOI":"10.1021\/ja210020h","volume":"134","author":"Corry B.","year":"2012","journal-title":"J. Am. Chem. Soc."},{"key":"ref17\/cit17","doi-asserted-by":"crossref","first-page":"11412","DOI":"10.1021\/jp4025206","volume":"117","author":"He Z. J.","year":"2013","journal-title":"J. Phys. Chem. C"},{"key":"ref18\/cit18","doi-asserted-by":"crossref","first-page":"6939","DOI":"10.1073\/pnas.1119326109","volume":"109","author":"Garc\u00eda-Fandi\u00f1o R.","year":"2012","journal-title":"Proc. Natl. Acad. Sci. U.S.A"},{"key":"ref19\/cit19","doi-asserted-by":"crossref","first-page":"989","DOI":"10.1021\/nl803044k","volume":"9","author":"Shao Q.","year":"2009","journal-title":"Nano Lett."},{"key":"ref20\/cit20","doi-asserted-by":"crossref","first-page":"20671","DOI":"10.1021\/jp062547r","volume":"110","author":"Sumikama T.","year":"2006","journal-title":"J. Phys. Chem. B"},{"key":"ref21\/cit21","doi-asserted-by":"crossref","first-page":"7642","DOI":"10.1021\/jp810102u","volume":"113","author":"Song C.","year":"2009","journal-title":"J. Phys. Chem. B"},{"key":"ref22\/cit22","doi-asserted-by":"crossref","first-page":"301","DOI":"10.1038\/369301a0","volume":"369","author":"Ghadiri M. R.","year":"1994","journal-title":"Nature"},{"key":"ref23\/cit23","doi-asserted-by":"crossref","first-page":"26448","DOI":"10.1021\/jp0657888","volume":"110","author":"Hwang H.","year":"2006","journal-title":"J. Phys. Chem. B"},{"key":"ref24\/cit24","doi-asserted-by":"crossref","first-page":"1055","DOI":"10.1063\/1.3666741","volume":"1399","author":"Sumiya N.","year":"2011","journal-title":"AIP Conf. Proc."},{"key":"ref25\/cit25","doi-asserted-by":"crossref","first-page":"911","DOI":"10.5012\/bkcs.2012.33.3.911","volume":"33","author":"Choi K. M.","year":"2012","journal-title":"Bull. Korean Chem. Soc."},{"key":"ref26\/cit26","doi-asserted-by":"crossref","first-page":"4271","DOI":"10.1007\/s00894-013-1899-4","volume":"19","author":"Song X. Z.","year":"2013","journal-title":"J. Mol. Model."},{"key":"ref27\/cit27","doi-asserted-by":"crossref","first-page":"3280","DOI":"10.1039\/c2sc21068a","volume":"3","author":"Garc\u00eda-Fandi\u00f1o R.","year":"2012","journal-title":"Chem. Sci."},{"key":"ref28\/cit28","doi-asserted-by":"crossref","first-page":"1176","DOI":"10.1016\/S0006-3495(02)75475-1","volume":"82","author":"Asthagiri D.","year":"2002","journal-title":"Biophys. J."},{"key":"ref29\/cit29","doi-asserted-by":"crossref","first-page":"10633","DOI":"10.1021\/jp075308s","volume":"111","author":"Dehez F.","year":"2007","journal-title":"J. Phys. Chem. B"},{"key":"ref30\/cit30","volume-title":"Theoretical Investigation of Self-assembled Peptide Nanostructures for Biotechnological and Biomedical Applications","author":"Carvajal-Diaz J. A.","year":"2011"},{"key":"ref31\/cit31","doi-asserted-by":"crossref","first-page":"1896","DOI":"10.1039\/b719033f","volume":"10","author":"Shao Q.","year":"2008","journal-title":"Phys. Chem. Chem. Phys."},{"key":"ref32\/cit32","doi-asserted-by":"crossref","first-page":"171","DOI":"10.1016\/j.cplett.2011.10.048","volume":"517","author":"Wanprakhon S.","year":"2011","journal-title":"Chem. Phys. Lett."},{"key":"ref33\/cit33","doi-asserted-by":"crossref","first-page":"3526","DOI":"10.1021\/ct300091w","volume":"8","author":"Rowley C. N.","year":"2012","journal-title":"J. Chem. Theory Comput."},{"key":"ref34\/cit34","doi-asserted-by":"crossref","first-page":"2131","DOI":"10.1021\/jz500761s","volume":"5","author":"Vukovic L.","year":"2014","journal-title":"J. Phys. Chem. Lett."},{"key":"ref35\/cit35","doi-asserted-by":"crossref","first-page":"2376","DOI":"10.1021\/jp910624z","volume":"114","author":"Liu J.","year":"2010","journal-title":"J. Phys. Chem. A"},{"key":"ref36\/cit36","doi-asserted-by":"crossref","first-page":"33","DOI":"10.1016\/0263-7855(96)00018-5","volume":"14","author":"Humphrey W.","year":"1996","journal-title":"J. Mol. Graphics"},{"key":"ref37\/cit37","doi-asserted-by":"crossref","first-page":"1781","DOI":"10.1002\/jcc.20289","volume":"26","author":"Phillips J. C.","year":"2005","journal-title":"J. Comput. Chem."},{"key":"ref38\/cit38","doi-asserted-by":"crossref","first-page":"187","DOI":"10.1002\/jcc.540040211","volume":"4","author":"Brooks B. R.","year":"1983","journal-title":"J. Comput. Chem."},{"key":"ref39\/cit39","doi-asserted-by":"crossref","first-page":"926","DOI":"10.1063\/1.445869","volume":"79","author":"Jorgensen W. L.","year":"1983","journal-title":"J. Chem. Phys."},{"key":"ref40\/cit40","doi-asserted-by":"crossref","first-page":"10089","DOI":"10.1063\/1.464397","volume":"98","author":"Darden T. A.","year":"1993","journal-title":"J. Chem. Phys."},{"key":"ref41\/cit41","doi-asserted-by":"crossref","first-page":"4177","DOI":"10.1063\/1.467468","volume":"101","author":"Martyna G. J.","year":"1994","journal-title":"J. Chem. Phys."},{"key":"ref42\/cit42","doi-asserted-by":"crossref","first-page":"327","DOI":"10.1016\/0021-9991(77)90098-5","volume":"23","author":"Ryckaert J. P.","year":"1977","journal-title":"J. Comput. Phys."},{"key":"ref43\/cit43","doi-asserted-by":"crossref","first-page":"9169","DOI":"10.1063\/1.1410978","volume":"115","author":"Darve E.","year":"2001","journal-title":"J. Chem. Phys."},{"key":"ref44\/cit44","doi-asserted-by":"crossref","first-page":"144120","DOI":"10.1063\/1.2829861","volume":"128","author":"Darve E.","year":"2008","journal-title":"J. Chem. Phys."},{"key":"ref45\/cit45","doi-asserted-by":"crossref","first-page":"14916","DOI":"10.1021\/jp408769u","volume":"117","author":"Li R.","year":"2013","journal-title":"J. Phys. Chem. B"},{"key":"ref46\/cit46","doi-asserted-by":"crossref","first-page":"1985","DOI":"10.1021\/mp100274f","volume":"7","author":"Liu H. F.","year":"2010","journal-title":"Mol. Pharmaceut."},{"key":"ref47\/cit47","doi-asserted-by":"crossref","first-page":"1260","DOI":"10.1039\/C2CP42038D","volume":"15","author":"Vijayaraj R.","year":"2013","journal-title":"Phys. Chem. Chem. Phys."},{"key":"ref48\/cit48","doi-asserted-by":"crossref","first-page":"129","DOI":"10.1016\/S0301-4622(99)00052-6","volume":"79","author":"Smith G. R.","year":"1999","journal-title":"Biophys. Chem."},{"key":"ref49\/cit49","doi-asserted-by":"crossref","first-page":"257","DOI":"10.1016\/S0378-3812(01)00694-X","volume":"194","author":"Zhou J.","year":"2002","journal-title":"Fluid. Phase. Equilibr."},{"key":"ref50\/cit50","doi-asserted-by":"crossref","first-page":"1017","DOI":"10.1021\/nl0503126","volume":"5","author":"Zimmerli U.","year":"2005","journal-title":"Nano Lett."}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.5b00025","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,4,15]],"date-time":"2023-04-15T23:47:46Z","timestamp":1681602466000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.5b00025"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2015,5,1]]},"references-count":50,"journal-issue":{"issue":"5","published-print":{"date-parts":[[2015,5,26]]}},"alternative-id":["10.1021\/acs.jcim.5b00025"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.5b00025","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2015,5,1]]}}}