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In this work, we propose a model for a neuraminidase\u20101 complex based on four known X\u2010ray structures of drug\/neuraminidase\u20101 complexes. Specifically, H1N1 neuraminidase\u20101 complexed with 4 drugs (zanamivir, laninamivir, laninamivir octanoate and oseltamivir) was first investigated using a combined quantum mechanical and molecular mechanical (QM\/MM) approach. Based on these structures, a model for the H1N1 neuraminidase\u20101 complex was proposed and simulated using the same computational protocol. Implications to drug\/H1N1 neuraminidase\u20101 binding modes are discussed. From our simulations, the predicted binding free energies of the four drugs are in good agreement with the experimental results, with the correlation coefficient being 0.84.<\/jats:p>","DOI":"10.1002\/minf.201300117","type":"journal-article","created":{"date-parts":[[2014,3,11]],"date-time":"2014-03-11T05:51:49Z","timestamp":1394517109000},"page":"240-249","source":"Crossref","is-referenced-by-count":8,"title":["Insights from QM\/MM Modeling the 3D Structure of the 2009 H1N1 Influenza A Virus Neuraminidase and Its Binding Interactions with Antiviral Drugs"],"prefix":"10.1002","volume":"33","author":[{"given":"Yeng\u2010Tseng","family":"Wang","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yu\u2010Ching","family":"Chen","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2014,3,11]]},"reference":[{"key":"e_1_2_6_1_2","doi-asserted-by":"publisher","DOI":"10.1126\/science.324_572"},{"key":"e_1_2_6_2_2","doi-asserted-by":"publisher","DOI":"10.1038\/nature08182"},{"key":"e_1_2_6_3_2","unstructured":"\u00a0"},{"key":"e_1_2_6_4_2","doi-asserted-by":"publisher","DOI":"10.1007\/s00705-011-1152-3"},{"key":"e_1_2_6_5_2","doi-asserted-by":"publisher","DOI":"10.1371\/journal.ppat.1002249"},{"key":"e_1_2_6_6_2","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.2235620100"},{"key":"e_1_2_6_7_2","doi-asserted-by":"publisher","DOI":"10.1016\/S0166-3542(00)00103-0"},{"key":"e_1_2_6_8_2","unstructured":"\u00a0"},{"key":"e_1_2_6_9_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.bbrc.2006.12.235"},{"key":"e_1_2_6_10_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.bpc.2009.12.002"},{"key":"e_1_2_6_11_2","doi-asserted-by":"publisher","DOI":"10.1021\/mp100041b"},{"key":"e_1_2_6_12_2","doi-asserted-by":"publisher","DOI":"10.1038\/ncomms1390"},{"key":"e_1_2_6_13_2","doi-asserted-by":"publisher","DOI":"10.1007\/s00894-010-0929-8"},{"key":"e_1_2_6_14_2","doi-asserted-by":"publisher","DOI":"10.1007\/s11030-011-9332-3"},{"key":"e_1_2_6_15_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.bbrc.2011.06.057"},{"key":"e_1_2_6_16_2","doi-asserted-by":"publisher","DOI":"10.1007\/s00044-010-9375-5"},{"key":"e_1_2_6_17_2","doi-asserted-by":"publisher","DOI":"10.1002\/pro.5560031007"},{"key":"e_1_2_6_18_2","doi-asserted-by":"publisher","DOI":"10.1038\/nature05114"},{"key":"e_1_2_6_19_2","unstructured":"\u00a0"},{"key":"e_1_2_6_20_2","doi-asserted-by":"publisher","DOI":"10.1002\/prot.21897"},{"key":"e_1_2_6_21_2","doi-asserted-by":"publisher","DOI":"10.1007\/s00726-008-0201-z"},{"key":"e_1_2_6_22_2","doi-asserted-by":"publisher","DOI":"10.1007\/s00726-009-0452-3"},{"key":"e_1_2_6_23_2","doi-asserted-by":"publisher","DOI":"10.1093\/protein\/8.2.127"},{"key":"e_1_2_6_24_2","unstructured":"\u00a0"},{"key":"e_1_2_6_25_2","first-page":"105","author":"Minetti C. 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