{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,1,28]],"date-time":"2026-01-28T13:38:56Z","timestamp":1769607536134,"version":"3.49.0"},"reference-count":63,"publisher":"American Chemical Society (ACS)","issue":"41","content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Phys. Chem. B"],"published-print":{"date-parts":[[2006,10,1]]},"DOI":"10.1021\/jp0604591","type":"journal-article","created":{"date-parts":[[2006,9,15]],"date-time":"2006-09-15T10:08:42Z","timestamp":1158314922000},"page":"20640-20648","source":"Crossref","is-referenced-by-count":15,"title":["Blocking of the Nicotinic Acetylcholine Receptor Ion Channel by Chlorpromazine, a Noncompetitive Inhibitor:\u2009 A Molecular Dynamics Simulation Study"],"prefix":"10.1021","volume":"110","author":[{"given":"Yechun","family":"Xu","sequence":"first","affiliation":[{"name":"Drug Discovery and Design Centre, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Shanghai Institutes for Biological Sciences, and Graduate School, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai 201203, China, Instituto de Investigaciones Bioqu\u00edmicas de Bah\u00eda Blanca and UNESCO Chair of Biophysics & Molecular Neurobiology, CC 857, B8000FWB, Bah\u00eda Blanca, Argentina, and School of Pharmacy, East China University of Science and Technology, Shanghai 200237, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Francisco J.","family":"Barrantes","sequence":"additional","affiliation":[{"name":"Drug Discovery and Design Centre, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Shanghai Institutes for Biological Sciences, and Graduate School, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai 201203, China, Instituto de Investigaciones Bioqu\u00edmicas de Bah\u00eda Blanca and UNESCO Chair of Biophysics & Molecular Neurobiology, CC 857, B8000FWB, Bah\u00eda Blanca, Argentina, and School of Pharmacy, East China University of Science and Technology, Shanghai 200237, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Jianhua","family":"Shen","sequence":"additional","affiliation":[{"name":"Drug Discovery and Design Centre, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Shanghai Institutes for Biological Sciences, and Graduate School, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai 201203, China, Instituto de Investigaciones Bioqu\u00edmicas de Bah\u00eda Blanca and UNESCO Chair of Biophysics & Molecular Neurobiology, CC 857, B8000FWB, Bah\u00eda Blanca, Argentina, and School of Pharmacy, East China University of Science and Technology, Shanghai 200237, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Xiaomin","family":"Luo","sequence":"additional","affiliation":[{"name":"Drug Discovery and Design Centre, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Shanghai Institutes for Biological Sciences, and Graduate School, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai 201203, China, Instituto de Investigaciones Bioqu\u00edmicas de Bah\u00eda Blanca and UNESCO Chair of Biophysics & Molecular Neurobiology, CC 857, B8000FWB, Bah\u00eda Blanca, Argentina, and School of Pharmacy, East China University of Science and Technology, Shanghai 200237, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Weiliang","family":"Zhu","sequence":"additional","affiliation":[{"name":"Drug Discovery and Design Centre, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Shanghai Institutes for Biological Sciences, and Graduate School, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai 201203, China, Instituto de Investigaciones Bioqu\u00edmicas de Bah\u00eda Blanca and UNESCO Chair of Biophysics & Molecular Neurobiology, CC 857, B8000FWB, Bah\u00eda Blanca, Argentina, and School of Pharmacy, East China University of Science and Technology, Shanghai 200237, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Kaixian","family":"Chen","sequence":"additional","affiliation":[{"name":"Drug Discovery and Design Centre, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Shanghai Institutes for Biological Sciences, and Graduate School, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai 201203, China, Instituto de Investigaciones Bioqu\u00edmicas de Bah\u00eda Blanca and UNESCO Chair of Biophysics & Molecular Neurobiology, CC 857, B8000FWB, Bah\u00eda Blanca, Argentina, and School of Pharmacy, East China University of Science and Technology, Shanghai 200237, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Hualiang","family":"Jiang","sequence":"additional","affiliation":[{"name":"Drug Discovery and Design Centre, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Shanghai Institutes for Biological Sciences, and Graduate School, Chinese Academy of Sciences, 555 Zuchongzhi Road, Shanghai 201203, China, Instituto de Investigaciones Bioqu\u00edmicas de Bah\u00eda Blanca and UNESCO Chair of Biophysics & Molecular Neurobiology, CC 857, B8000FWB, Bah\u00eda Blanca, Argentina, and School of Pharmacy, East China University of Science and Technology, Shanghai 200237, China"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"316","published-online":{"date-parts":[[2006,9,15]]},"reference":[{"key":"jp0604591b00001\/jp0604591b00001_1","doi-asserted-by":"crossref","first-page":"368","DOI":"10.1016\/0968-0004(92)90002-Q","volume":"17","author":"Barnard E.","year":"1992","journal-title":"Trends Biochem. Sci."},{"key":"jp0604591b00002\/jp0604591b00002_1","doi-asserted-by":"crossref","first-page":"3100","DOI":"10.1002\/1521-3773(20010903)40:17<3100::AID-ANIE3100>3.0.CO;2-A","volume":"40","author":"Hucho F.","year":"2001","journal-title":"Angew. Chem., Int. Ed."},{"key":"jp0604591b00003\/jp0604591b00003_1","doi-asserted-by":"crossref","first-page":"102","DOI":"10.1038\/nrn731","volume":"3","author":"Karlin A.","year":"2002","journal-title":"Nat. Rev. Neuronsci."},{"key":"jp0604591b00004\/jp0604591b00004_1","doi-asserted-by":"crossref","DOI":"10.1007\/978-3-662-40279-5","volume-title":"The nicotinic acetylcholine receptor:\u2009 current views and future trends","author":"Barrantes F. J.","year":"1998"},{"key":"jp0604591b00005\/jp0604591b00005_1","first-page":"620","volume":"6","author":"Barrantes F.","year":"2003","journal-title":"J. Curr. Opin. Drug Discuss. Dev."},{"key":"jp0604591b00006\/jp0604591b00006_1","doi-asserted-by":"crossref","first-page":"431","DOI":"10.1146\/annurev.pharmtox.40.1.431","volume":"40","author":"Corringer P.-J.","year":"2000","journal-title":"Annu. Rev. Pharmacol. Toxicol."},{"key":"jp0604591b00007\/jp0604591b00007_1","doi-asserted-by":"crossref","first-page":"949","DOI":"10.1038\/nature01748","volume":"423","author":"Miyazawa A.","year":"2003","journal-title":"Nature"},{"key":"jp0604591b00008\/jp0604591b00008_1","doi-asserted-by":"crossref","first-page":"369","DOI":"10.1016\/S0959-4388(00)00221-X","volume":"11","author":"Changeux J.-P.","year":"2001","journal-title":"J. Curr. Opin. Neurobiol."},{"key":"jp0604591b00009\/jp0604591b00009_1","doi-asserted-by":"crossref","first-page":"181","DOI":"10.1016\/0166-2236(93)90150-K","volume":"16","author":"Lena C.","year":"1993","journal-title":"Trends Neurosci."},{"key":"jp0604591b00010\/jp0604591b00010_1","first-page":"273","volume":"7","author":"Ortells M. O.","year":"2001","journal-title":"Recept. Channels"},{"key":"jp0604591b00011\/jp0604591b00011_1","doi-asserted-by":"crossref","first-page":"37","DOI":"10.1038\/373037a0","volume":"373","author":"Unwin N.","year":"1995","journal-title":"Nature"},{"key":"jp0604591b00012\/jp0604591b00012_1","doi-asserted-by":"crossref","first-page":"611","DOI":"10.1085\/jgp.112.5.611","volume":"112","author":"Pascual J. M.","year":"1998","journal-title":"J. Gen. Physiol."},{"key":"jp0604591b00013\/jp0604591b00013_1","doi-asserted-by":"crossref","first-page":"3907","DOI":"10.1073\/pnas.0730718100","volume":"100","author":"Yu Y.","year":"2003","journal-title":"Proc. Natl. Acad. Sci. U.S.A."},{"key":"jp0604591b00014\/jp0604591b00014_1","doi-asserted-by":"crossref","first-page":"173","DOI":"10.1016\/S0304-4157(98)00004-5","volume":"1376","author":"Arias H. R.","year":"1998","journal-title":"Biochim. Biophys. Acta"},{"key":"jp0604591b00015\/jp0604591b00015_1","doi-asserted-by":"crossref","first-page":"133","DOI":"10.1016\/S0165-0173(97)00020-9","volume":"25","author":"Arias H. R.","year":"1997","journal-title":"Brain Res. Rev."},{"key":"jp0604591b00016\/jp0604591b00016_1","doi-asserted-by":"crossref","first-page":"4675","DOI":"10.1073\/pnas.87.12.4675","volume":"87","author":"Revah F.","year":"1990","journal-title":"Proc. Natl. Acad. Sci. U.S.A."},{"key":"jp0604591b00017\/jp0604591b00017_1","doi-asserted-by":"crossref","first-page":"6109","DOI":"10.1021\/bi00368a041","volume":"25","author":"Heidmann T.","year":"1986","journal-title":"Biochemistry"},{"key":"jp0604591b00018\/jp0604591b00018_1","doi-asserted-by":"crossref","first-page":"2410","DOI":"10.1021\/bi00383a003","volume":"26","author":"Giraudat J.","year":"1987","journal-title":"Biochemistry"},{"key":"jp0604591b00019\/jp0604591b00019_1","doi-asserted-by":"crossref","first-page":"3112","DOI":"10.1021\/bi00282a014","volume":"22","author":"Heidmann T.","year":"1983","journal-title":"Biochemistry"},{"key":"jp0604591b00020\/jp0604591b00020_1","doi-asserted-by":"crossref","first-page":"967","DOI":"10.1016\/j.jmb.2004.12.031","volume":"346","author":"Unwin N.","year":"2005","journal-title":"J. Mol. Biol."},{"key":"jp0604591b00021\/jp0604591b00021_1","doi-asserted-by":"crossref","first-page":"269","DOI":"10.1038\/35077011","volume":"411","author":"Brejc K.","year":"2001","journal-title":"Nature"},{"key":"jp0604591b00022\/jp0604591b00022_1","doi-asserted-by":"crossref","first-page":"311","DOI":"10.1146\/annurev.biophys.32.110601.142536","volume":"32","author":"Sixma T. K.","year":"2003","journal-title":"Annu. Rev. Biophys. Biomol. Struct."},{"key":"jp0604591b00023\/jp0604591b00023_1","doi-asserted-by":"crossref","first-page":"907","DOI":"10.1016\/S0896-6273(04)00115-1","volume":"41","author":"Celie P. H. N.","year":"2004","journal-title":"Neuron"},{"key":"jp0604591b00024\/jp0604591b00024_1","doi-asserted-by":"crossref","first-page":"3007","DOI":"10.1016\/S0006-3495(03)74720-1","volume":"85","author":"Henchman R. H.","year":"2003","journal-title":"Biophys. J."},{"key":"jp0604591b00025\/jp0604591b00025_1","doi-asserted-by":"crossref","first-page":"6813","DOI":"10.1073\/pnas.0407739102","volume":"102","author":"Law R. J.","year":"2005","journal-title":"Proc. Natl. Acad. Sci. U.S.A."},{"key":"jp0604591b00026\/jp0604591b00026_1","doi-asserted-by":"crossref","first-page":"3210","DOI":"10.1073\/pnas.042699699","volume":"99","author":"Le Novere N.","year":"2002","journal-title":"Proc. Natl. Acad. Sci. U.S.A."},{"key":"jp0604591b00027\/jp0604591b00027_1","doi-asserted-by":"crossref","first-page":"3216","DOI":"10.1073\/pnas.042699899","volume":"99","author":"Fruchart-Gaillard C.","year":"2002","journal-title":"Proc. Natl. Acad. Sci. U.S.A."},{"key":"jp0604591b00028\/jp0604591b00028_1","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1186\/1472-6807-2-1","volume":"2","author":"Schapira M.","year":"2002","journal-title":"BMC Struct. Biol."},{"key":"jp0604591b00029\/jp0604591b00029_1","doi-asserted-by":"crossref","first-page":"8443","DOI":"10.1074\/jbc.M412389200","volume":"280","author":"Gao F.","year":"2005","journal-title":"J. Biol. Chem."},{"key":"jp0604591b00030\/jp0604591b00030_1","doi-asserted-by":"crossref","first-page":"2564","DOI":"10.1529\/biophysj.104.053934","volume":"88","author":"Henchman R. H.","year":"2005","journal-title":"Biophys. J."},{"key":"jp0604591b00031\/jp0604591b00031_1","doi-asserted-by":"crossref","first-page":"246","DOI":"10.1006\/jsbi.1997.3950","volume":"121","author":"Sansom M. S. P.","year":"1998","journal-title":"J. Struct. Biol."},{"key":"jp0604591b00032\/jp0604591b00032_1","doi-asserted-by":"crossref","unstructured":"Law, R. J.; Forrest, L. R.; Ranatunga, K. M.; Rocca, P. L.; Tieleman, D. P.; Sansom, M. S. P.Proteins:\u2009 Struct. Funct. Genet.2000,39, 47.","DOI":"10.1002\/(SICI)1097-0134(20000401)39:1<47::AID-PROT5>3.0.CO;2-A"},{"key":"jp0604591b00033\/jp0604591b00033_1","doi-asserted-by":"crossref","first-page":"29","DOI":"10.1007\/s002490050248","volume":"29","author":"Adcock C.","year":"2000","journal-title":"Eur. Biophys. J."},{"key":"jp0604591b00034\/jp0604591b00034_1","doi-asserted-by":"crossref","first-page":"14","DOI":"10.1016\/S0006-3495(03)74829-2","volume":"84","author":"Law R. J.","year":"2003","journal-title":"Biophys. J."},{"key":"jp0604591b00035\/jp0604591b00035_1","doi-asserted-by":"crossref","first-page":"1291","DOI":"10.1021\/ja044577i","volume":"127","author":"Xu Y. C.","year":"2005","journal-title":"J. Am. Chem. Soc."},{"key":"jp0604591b00036\/jp0604591b00036_1","doi-asserted-by":"crossref","first-page":"1364","DOI":"10.1016\/S0006-3495(97)78169-4","volume":"73","author":"Smith G. R.","year":"1997","journal-title":"Biophys. J."},{"key":"jp0604591b00037\/jp0604591b00037_1","doi-asserted-by":"crossref","first-page":"339","DOI":"10.1016\/0005-2736(89)90301-5","volume":"984","author":"Furois-Corbin S.","year":"1989","journal-title":"Biochim. Biophys. Acta"},{"key":"jp0604591b00038\/jp0604591b00038_1","doi-asserted-by":"crossref","first-page":"242","DOI":"10.1016\/S0006-3495(98)77783-5","volume":"74","author":"Tikhonov D. B.","year":"1998","journal-title":"Biophys. J."},{"key":"jp0604591b00039\/jp0604591b00039_1","doi-asserted-by":"crossref","first-page":"159","DOI":"10.1529\/biophysj.103.037457","volume":"87","author":"Tikhonov D. B.","year":"2004","journal-title":"Biophys. J."},{"key":"jp0604591b00040\/jp0604591b00040_1","doi-asserted-by":"crossref","first-page":"269","DOI":"10.1016\/S0028-3908(97)00004-X","volume":"36","author":"Barrantes G. E.","year":"1997","journal-title":"J. Neuropharmacology"},{"key":"jp0604591b00041\/jp0604591b00041_1","doi-asserted-by":"crossref","first-page":"355","DOI":"10.1007\/BF02990895","volume":"47","author":"Xu Y. C.","year":"2004","journal-title":"Sci. China, Ser. B"},{"key":"jp0604591b00042\/jp0604591b00042_1","doi-asserted-by":"crossref","first-page":"997","DOI":"10.1126\/science.271.5251.997","volume":"271","author":"Grubmuller H.","year":"1996","journal-title":"Science"},{"key":"jp0604591b00043\/jp0604591b00043_1","doi-asserted-by":"crossref","first-page":"1568","DOI":"10.1016\/S0006-3495(97)78804-0","volume":"72","author":"Izrailev S.","year":"1997","journal-title":"Biophys. J."},{"key":"jp0604591b00044\/jp0604591b00044_1","doi-asserted-by":"crossref","first-page":"331","DOI":"10.1007\/978-94-015-7658-1_21","volume-title":"Intermolecular Forces.","author":"Berendsen H. J. C.","year":"1981"},{"key":"jp0604591b00045\/jp0604591b00045_1","doi-asserted-by":"crossref","first-page":"3684","DOI":"10.1063\/1.448118","volume":"81","author":"Berendsen H. J. C.","year":"1984","journal-title":"J. Chem. Phys."},{"key":"jp0604591b00046\/jp0604591b00046_1","doi-asserted-by":"crossref","first-page":"1463","DOI":"10.1002\/(SICI)1096-987X(199709)18:12<1463::AID-JCC4>3.0.CO;2-H","volume":"18","author":"Hess B.","year":"1997","journal-title":"J. Comput. Chem."},{"key":"jp0604591b00047\/jp0604591b00047_1","doi-asserted-by":"crossref","first-page":"306","DOI":"10.1007\/s008940100045","volume":"7","author":"Lindahl E.","year":"2001","journal-title":"J. Mol. Model."},{"key":"jp0604591b00048\/jp0604591b00048_1","doi-asserted-by":"crossref","first-page":"43","DOI":"10.1016\/0010-4655(95)00042-E","volume":"91","author":"Berendsen H. J. C.","year":"1995","journal-title":"Comput. Phys. Commun."},{"key":"jp0604591b00049\/jp0604591b00049_1","volume-title":"Gromos-87 manual","author":"van Gunsteren W. F.","year":"1987"},{"key":"jp0604591b00050\/jp0604591b00050_1","doi-asserted-by":"crossref","first-page":"40","DOI":"10.1016\/S0006-3495(99)77176-6","volume":"76","author":"Tieleman D. P.","year":"1999","journal-title":"Biophys. J."},{"key":"jp0604591b00051\/jp0604591b00051_1","doi-asserted-by":"crossref","first-page":"2002","DOI":"10.1016\/S0006-3495(97)78845-3","volume":"72","author":"Berger O.","year":"1997","journal-title":"Biophys. J."},{"key":"jp0604591b00052\/jp0604591b00052_1","doi-asserted-by":"crossref","first-page":"931","DOI":"10.1016\/S0006-3495(98)74016-0","volume":"74","author":"Marrink S. J.","year":"1998","journal-title":"Biophys. J."},{"key":"jp0604591b00053\/jp0604591b00053_1","doi-asserted-by":"crossref","first-page":"1757","DOI":"10.1016\/S0006-3495(99)77337-6","volume":"76","author":"Tieleman D. P.","year":"1999","journal-title":"Biophys. J."},{"key":"jp0604591b00054\/jp0604591b00054_1","volume-title":"revision A.4","author":"Gaussian","year":"1998"},{"key":"jp0604591b00055\/jp0604591b00055_1","doi-asserted-by":"crossref","first-page":"361","DOI":"10.1002\/jcc.540110311","volume":"11","author":"Breneman C. M.","year":"1990","journal-title":"J. Comput. Chem."},{"key":"jp0604591b00056\/jp0604591b00056_1","doi-asserted-by":"crossref","first-page":"255","DOI":"10.1007\/BF00355047","volume":"10","author":"Van Aalten D. M. F.","year":"1996","journal-title":"J. Comput. Aided Mol. Des."},{"key":"jp0604591b00057\/jp0604591b00057_1","doi-asserted-by":"crossref","first-page":"1639","DOI":"10.1002\/(SICI)1096-987X(19981115)19:14<1639::AID-JCC10>3.0.CO;2-B","volume":"19","author":"Morris G. M.","year":"1998","journal-title":"J. Comput. Chem."},{"key":"jp0604591b00058\/jp0604591b00058_1","doi-asserted-by":"crossref","first-page":"127","DOI":"10.1093\/protein\/8.2.127","volume":"8","author":"Wallace A. C.","year":"1995","journal-title":"Protein Eng."},{"key":"jp0604591b00059\/jp0604591b00059_1","doi-asserted-by":"crossref","first-page":"11340","DOI":"10.1021\/ja029775t","volume":"125","author":"Xu Y. C.","year":"2003","journal-title":"J. Am. Chem. Soc."},{"key":"jp0604591b00060\/jp0604591b00060_1","doi-asserted-by":"crossref","first-page":"3547","DOI":"10.1016\/S0006-3495(03)75088-7","volume":"84","author":"Shen L. L.","year":"2003","journal-title":"Biophys. J."},{"key":"jp0604591b00061\/jp0604591b00061_1","doi-asserted-by":"crossref","first-page":"705","DOI":"10.1529\/biophysj.106.082693","volume":"91","author":"Hill D. G.","year":"2006","journal-title":"Biophys. J."},{"key":"jp0604591b00062\/jp0604591b00062_1","doi-asserted-by":"crossref","first-page":"2719","DOI":"10.1073\/pnas.83.8.2719","volume":"83","author":"Giraudat J.","year":"1986","journal-title":"Proc. Natl. Acad. Sci. U.S.A."},{"key":"jp0604591b00063\/jp0604591b00063_1","doi-asserted-by":"crossref","first-page":"190","DOI":"10.1016\/0014-5793(89)80957-3","volume":"253","author":"Giraudat J.","year":"1989","journal-title":"FEBS Lett."}],"container-title":["The Journal of Physical Chemistry B"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/jp0604591","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2021,11,18]],"date-time":"2021-11-18T16:47:18Z","timestamp":1637254038000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/jp0604591"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2006,9,15]]},"references-count":63,"journal-issue":{"issue":"41","published-print":{"date-parts":[[2006,10,1]]}},"alternative-id":["10.1021\/jp0604591"],"URL":"https:\/\/doi.org\/10.1021\/jp0604591","relation":{},"ISSN":["1520-6106","1520-5207"],"issn-type":[{"value":"1520-6106","type":"print"},{"value":"1520-5207","type":"electronic"}],"subject":[],"published":{"date-parts":[[2006,9,15]]}}}