{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,2,28]],"date-time":"2026-02-28T23:33:20Z","timestamp":1772321600302,"version":"3.50.1"},"reference-count":57,"publisher":"American Chemical Society (ACS)","issue":"5","content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2012,5,25]]},"DOI":"10.1021\/ci300119c","type":"journal-article","created":{"date-parts":[[2012,5,3]],"date-time":"2012-05-03T17:31:08Z","timestamp":1336066268000},"page":"1298-1307","source":"Crossref","is-referenced-by-count":8,"title":["Modeling the Interface between Islet Amyloid Polypeptide and Insulin-Based Aggregation Inhibitors: Correlation to Aggregation Kinetics and Membrane Damage"],"prefix":"10.1021","volume":"52","author":[{"given":"Hector","family":"Figueroa","sequence":"first","affiliation":[{"name":"Chemistry Department, Eastern Michigan University, Ypsilanti, Michigan 48197, United States"}]},{"given":"Durgaprasad","family":"Peddi","sequence":"additional","affiliation":[{"name":"Chemistry Department, Eastern Michigan University, Ypsilanti, Michigan 48197, United States"}]},{"given":"Joshua M.","family":"Osborne","sequence":"additional","affiliation":[{"name":"Chemistry Department, Eastern Michigan University, Ypsilanti, Michigan 48197, United States"}]},{"given":"Brenan M.","family":"Wilson","sequence":"additional","affiliation":[{"name":"Chemistry Department, Eastern Michigan University, Ypsilanti, Michigan 48197, United States"}]},{"given":"Ranadheer Reddy","family":"Pesaru","sequence":"additional","affiliation":[{"name":"Chemistry Department, Eastern Michigan University, Ypsilanti, Michigan 48197, United States"}]},{"given":"Balakrishna","family":"Kurva","sequence":"additional","affiliation":[{"name":"Chemistry Department, Eastern Michigan University, Ypsilanti, Michigan 48197, United States"}]},{"given":"Swathi","family":"Ramaraju","sequence":"additional","affiliation":[{"name":"Chemistry Department, Eastern Michigan University, Ypsilanti, Michigan 48197, United States"}]},{"given":"Maria C.","family":"Milletti","sequence":"additional","affiliation":[{"name":"Chemistry Department, Eastern Michigan University, Ypsilanti, Michigan 48197, United States"}]},{"given":"Deborah L.","family":"Heyl","sequence":"additional","affiliation":[{"name":"Chemistry Department, Eastern Michigan University, Ypsilanti, Michigan 48197, United States"}]}],"member":"316","published-online":{"date-parts":[[2012,5,11]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"crossref","first-page":"179","DOI":"10.1016\/S0925-4439(01)00078-3","volume":"1537","author":"Jaikaran E.","year":"2001","journal-title":"Biochim. Biophys. Acta"},{"key":"ref2\/cit2","doi-asserted-by":"crossref","first-page":"221","DOI":"10.1016\/j.jmb.2003.10.045","volume":"335","author":"Larson J. L.","year":"2004","journal-title":"J. Mol. Biol."},{"key":"ref3\/cit3","doi-asserted-by":"crossref","first-page":"4694","DOI":"10.1021\/bi0160462","volume":"41","author":"Padrick S. B.","year":"2002","journal-title":"Biochemistry."},{"key":"ref4\/cit4","doi-asserted-by":"crossref","first-page":"271","DOI":"10.1007\/BF00265542","volume":"32","author":"Hutton J. C.","year":"1989","journal-title":"Diabetologia."},{"key":"ref5\/cit5","doi-asserted-by":"crossref","first-page":"6476","DOI":"10.1002\/anie.200602034","volume":"45","author":"Gilead S.","year":"2006","journal-title":"Angew. Chem., Int. Ed."},{"key":"ref6\/cit6","doi-asserted-by":"crossref","first-page":"608","DOI":"10.1016\/S0006-291X(88)80538-2","volume":"155","author":"Glenner G. G.","year":"1988","journal-title":"Biochem. Biophys. Res. Commun."},{"key":"ref7\/cit7","doi-asserted-by":"crossref","first-page":"5036","DOI":"10.1073\/pnas.87.13.5036","volume":"87","author":"Westermark P.","year":"1990","journal-title":"Proc. Natl. Acad. Sci. U.S.A."},{"key":"ref8\/cit8","doi-asserted-by":"crossref","first-page":"1375","DOI":"10.1006\/jmbi.1999.3286","volume":"294","author":"Nilsson M.","year":"1999","journal-title":"J. Mol. Biol."},{"key":"ref9\/cit9","doi-asserted-by":"crossref","first-page":"515","DOI":"10.1006\/jmbi.2001.4593","volume":"308","author":"Jaikaran E.","year":"2001","journal-title":"J. Mol. Biol."},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1155\/2008\/256954"},{"key":"ref11\/cit11","doi-asserted-by":"crossref","first-page":"781","DOI":"10.1006\/jmbi.1999.2646","volume":"287","author":"Kayed R.","year":"1999","journal-title":"J. Mol. Biol."},{"key":"ref12\/cit12","doi-asserted-by":"crossref","first-page":"10176","DOI":"10.1021\/jp101811u","volume":"114","author":"Jiang P.","year":"2010","journal-title":"J. Phys. Chem."},{"key":"ref13\/cit13","doi-asserted-by":"crossref","first-page":"1521","DOI":"10.1002\/pro.145","volume":"18","author":"Wiltzius J.","year":"2009","journal-title":"Protein Sci."},{"key":"ref14\/cit14","doi-asserted-by":"crossref","first-page":"2368","DOI":"10.1021\/bi802097b","volume":"48","author":"Wei L.","year":"2009","journal-title":"Biochemistry"},{"key":"ref15\/cit15","doi-asserted-by":"crossref","first-page":"6424","DOI":"10.1021\/ja710484d","volume":"130","author":"Brender J. R.","year":"2008","journal-title":"J. Am. Chem. Soc."},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1155\/2008\/421287"},{"key":"ref17\/cit17","doi-asserted-by":"crossref","first-page":"4470","DOI":"10.1021\/ja809002a","volume":"131","author":"Smith P. E. S.","year":"2008","journal-title":"J. Am. Chem. Soc."},{"key":"ref18\/cit18","doi-asserted-by":"crossref","first-page":"43","DOI":"10.1007\/s10989-010-9202-3","volume":"16","author":"Heyl D. L.","year":"2010","journal-title":"Int. J. Peptide Res. Ther."},{"key":"ref19\/cit19","volume-title":"Gaussian 09","author":"Frisch M. J.","year":"2009"},{"key":"ref20\/cit20","volume-title":"GaussView","year":"2000"},{"key":"ref21\/cit21","doi-asserted-by":"crossref","first-page":"B864","DOI":"10.1103\/PhysRev.136.B864","volume":"136","author":"Hohenberg P.","year":"1964","journal-title":"Phys. Rev."},{"key":"ref22\/cit22","doi-asserted-by":"crossref","first-page":"A1133","DOI":"10.1103\/PhysRev.140.A1133","volume":"140","author":"Kohn W.","year":"1965","journal-title":"Phys. Rev."},{"key":"ref23\/cit23","volume-title":"Density-functional theory of atoms and molecules","author":"Parr R. G.","year":"1989"},{"key":"ref24\/cit24","doi-asserted-by":"crossref","DOI":"10.1021\/bk-1989-0394","volume-title":"The Challenge of d and f Electrons","author":"Salahub D. R.","year":"1989"},{"key":"ref25\/cit25","doi-asserted-by":"crossref","first-page":"5648","DOI":"10.1063\/1.464913","volume":"98","author":"Becke A. D.","year":"1993","journal-title":"J. Chem. Phys."},{"key":"ref26\/cit26","doi-asserted-by":"crossref","first-page":"785","DOI":"10.1103\/PhysRevB.37.785","volume":"37","author":"Lee C.","year":"1988","journal-title":"Phys. Rev. B."},{"key":"ref27\/cit27","doi-asserted-by":"crossref","first-page":"200","DOI":"10.1016\/0009-2614(89)87234-3","volume":"157","author":"Miehlich B.","year":"1989","journal-title":"Chem. Phys. Lett."},{"key":"ref28\/cit28","doi-asserted-by":"crossref","first-page":"1200","DOI":"10.1139\/p80-159","volume":"58","author":"Vosko S. H.","year":"1980","journal-title":"Can. J. Phys."},{"key":"ref29\/cit29","doi-asserted-by":"crossref","first-page":"939","DOI":"10.1021\/ja00523a008","volume":"102","author":"Binkley J. S.","year":"1980","journal-title":"J. Am. Chem. Soc."},{"key":"ref30\/cit30","doi-asserted-by":"crossref","first-page":"2797","DOI":"10.1021\/ja00374a017","volume":"104","author":"Gordon M. S.","year":"1982","journal-title":"J. Am. Chem. Soc."},{"key":"ref31\/cit31","doi-asserted-by":"crossref","first-page":"5039","DOI":"10.1021\/ja00383a007","volume":"104","author":"Pietro W. J.","year":"1982","journal-title":"J. Am. Chem. Soc."},{"key":"ref32\/cit32","doi-asserted-by":"crossref","first-page":"359","DOI":"10.1002\/jcc.540070313","volume":"7","author":"Dobbs K. D.","year":"1986","journal-title":"J. Comput. Chem."},{"key":"ref33\/cit33","doi-asserted-by":"crossref","first-page":"861","DOI":"10.1002\/jcc.540080614","volume":"8","author":"Dobbs K. D.","year":"1987","journal-title":"J. Comput. Chem."},{"key":"ref34\/cit34","doi-asserted-by":"crossref","first-page":"880","DOI":"10.1002\/jcc.540080615","volume":"8","author":"Dobbs K. D.","year":"1987","journal-title":"J. Comput. Chem."},{"key":"ref35\/cit35","doi-asserted-by":"crossref","first-page":"7211","DOI":"10.1021\/ja00544a007","volume":"102","author":"Foster J. P.","year":"1980","journal-title":"J. Am. Chem. Soc."},{"key":"ref36\/cit36","doi-asserted-by":"crossref","first-page":"4066","DOI":"10.1063\/1.445134","volume":"78","author":"Reed A. E.","year":"1983","journal-title":"J. Chem. Phys."},{"key":"ref37\/cit37","doi-asserted-by":"crossref","first-page":"735","DOI":"10.1063\/1.449486","volume":"83","author":"Reed A. E.","year":"1985","journal-title":"J. Chem. Phys."},{"key":"ref38\/cit38","doi-asserted-by":"crossref","first-page":"1736","DOI":"10.1063\/1.449360","volume":"83","author":"Reed A. E.","year":"1985","journal-title":"J. Chem. Phys."},{"key":"ref39\/cit39","unstructured":"Carpenter, J. E.Extension of Lewis structure concepts to open-shell and excited-state molecular species. Ph. D. thesis,University of Wisconsin,Madison, WI, 1987."},{"key":"ref40\/cit40","doi-asserted-by":"crossref","first-page":"41","DOI":"10.1016\/0166-1280(88)80248-3","volume":"46","author":"Carpenter J. E.","year":"1988","journal-title":"J. Mol. Struct. (Theochem)"},{"key":"ref41\/cit41","doi-asserted-by":"crossref","first-page":"899","DOI":"10.1021\/cr00088a005","volume":"88","author":"Reed A. E.","year":"1988","journal-title":"Chem. Rev."},{"key":"ref42\/cit42","doi-asserted-by":"crossref","unstructured":"Weinhold, F.; Carpenter, J. E.InThe Structure of Small Molecules and Ions;Naaman, R.; Vager, Z., Eds.;Plenum:New York, 1988; pp227\u2013236.","DOI":"10.1007\/978-1-4684-7424-4_24"},{"key":"ref43\/cit43","doi-asserted-by":"crossref","first-page":"697","DOI":"10.1016\/S0022-2836(02)00164-X","volume":"318","author":"Scrocchi L. A.","year":"2002","journal-title":"J. Mol. Biol."},{"key":"ref44\/cit44","doi-asserted-by":"crossref","first-page":"545","DOI":"10.1007\/s10989-004-2423-6","volume":"10","author":"Scrocchi L. A.","year":"2003","journal-title":"Lett. Peptide Sci."},{"key":"ref45\/cit45","doi-asserted-by":"crossref","first-page":"2046","DOI":"10.1073\/pnas.0507471103","volume":"103","author":"Yan L. M.","year":"2006","journal-title":"Proc. Natl. Acad. Sci. U.S.A."},{"key":"ref46\/cit46","doi-asserted-by":"crossref","first-page":"775","DOI":"10.1016\/j.febslet.2007.01.042","volume":"581","author":"Martinek V.","year":"2007","journal-title":"FEBS Lett."},{"key":"ref47\/cit47","doi-asserted-by":"crossref","first-page":"251","DOI":"10.1016\/j.jmb.2009.07.019","volume":"392","author":"Zhang H.","year":"2009","journal-title":"J. Mol. Biol."},{"key":"ref48\/cit48","doi-asserted-by":"crossref","first-page":"77","DOI":"10.1096\/fj.01-0442hyp","volume":"16","author":"Gazit E.","year":"2002","journal-title":"FASEB J."},{"key":"ref49\/cit49","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1007\/s00249-010-0623-x","volume":"40","author":"Milardi D.","year":"2011","journal-title":"Eur. Biophys. J."},{"key":"ref50\/cit50","doi-asserted-by":"crossref","first-page":"1306","DOI":"10.1016\/j.jmb.2006.01.009","volume":"357","author":"Cecchini M.","year":"2006","journal-title":"J. Mol. Biol."},{"key":"ref51\/cit51","doi-asserted-by":"crossref","first-page":"943","DOI":"10.1016\/j.chembiol.2009.08.013","volume":"16","author":"Hebda J. A.","year":"2009","journal-title":"Chem. Biol."},{"key":"ref52\/cit52","doi-asserted-by":"crossref","first-page":"2323","DOI":"10.1021\/ci900277r","volume":"49","author":"Udommaneethanakit T.","year":"2009","journal-title":"J. Chem. Info. Model."},{"key":"ref53\/cit53","doi-asserted-by":"crossref","first-page":"2876","DOI":"10.1021\/jp9064246","volume":"114","author":"Bren U.","year":"2010","journal-title":"J. Phys. Chem."},{"key":"ref54\/cit54","doi-asserted-by":"crossref","first-page":"851","DOI":"10.1007\/s00894-011-1119-z","volume":"18","author":"Zhao H.","year":"2012","journal-title":"J. Mol. Model."},{"key":"ref55\/cit55","doi-asserted-by":"publisher","DOI":"10.1063\/1.3494902"},{"key":"ref56\/cit56","doi-asserted-by":"crossref","first-page":"299","DOI":"10.1021\/ic101950d","volume":"50","author":"Buhl M.","year":"2011","journal-title":"Inorg. Chem."},{"key":"ref57\/cit57","doi-asserted-by":"crossref","first-page":"3365","DOI":"10.1111\/j.1742-4658.2009.07061.x","volume":"276","author":"Cui W.","year":"2009","journal-title":"FEBS J."}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/ci300119c","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,4,17]],"date-time":"2023-04-17T13:14:32Z","timestamp":1681737272000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/ci300119c"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2012,5,11]]},"references-count":57,"journal-issue":{"issue":"5","published-print":{"date-parts":[[2012,5,25]]}},"alternative-id":["10.1021\/ci300119c"],"URL":"https:\/\/doi.org\/10.1021\/ci300119c","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2012,5,11]]}}}