{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,2,27]],"date-time":"2026-02-27T12:45:23Z","timestamp":1772196323727,"version":"3.50.1"},"reference-count":35,"publisher":"Springer Science and Business Media LLC","issue":"3","license":[{"start":{"date-parts":[[2010,6,3]],"date-time":"2010-06-03T00:00:00Z","timestamp":1275523200000},"content-version":"tdm","delay-in-days":0,"URL":"http:\/\/www.springer.com\/tdm"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J Mol Model"],"published-print":{"date-parts":[[2011,3]]},"DOI":"10.1007\/s00894-010-0757-x","type":"journal-article","created":{"date-parts":[[2010,6,1]],"date-time":"2010-06-01T23:34:57Z","timestamp":1275435297000},"page":"587-592","source":"Crossref","is-referenced-by-count":22,"title":["Molecular dynamics simulation of oseltamivir resistance in neuraminidase of avian influenza H5N1 virus"],"prefix":"10.1007","volume":"17","author":[{"given":"Mao","family":"Shu","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Zhihua","family":"Lin","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Yunru","family":"Zhang","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Yuqian","family":"Wu","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Hu","family":"Mei","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Yongjun","family":"Jiang","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"297","published-online":{"date-parts":[[2010,6,3]]},"reference":[{"key":"757_CR1","doi-asserted-by":"crossref","first-page":"370","DOI":"10.1126\/science.309.5733.370","volume":"309","author":"M Enserink","year":"2005","unstructured":"Enserink M (2005) Avian influenza: pandemic influenza: global update. Science 309:370\u2013371","journal-title":"Science"},{"key":"757_CR2","doi-asserted-by":"crossref","first-page":"2","DOI":"10.1016\/j.jcv.2005.09.002","volume":"35","author":"MD Jong de","year":"2006","unstructured":"de Jong MD, Hien TT (2006) Avian influenza A (H5N1). J Clin Virol 35:2\u201313","journal-title":"J Clin Virol"},{"key":"757_CR3","doi-asserted-by":"crossref","first-page":"1687","DOI":"10.1002\/pro.5560031007","volume":"3","author":"PM Colman","year":"1994","unstructured":"Colman PM (1994) Influenza virus neuraminidase: structure, antibodies, and inhibitors. Protein Sci 3:1687\u20131696","journal-title":"Protein Sci"},{"key":"757_CR4","doi-asserted-by":"crossref","first-page":"12665","DOI":"10.1128\/JVI.78.22.12665-12667.2004","volume":"78","author":"MN Matrosovich","year":"2004","unstructured":"Matrosovich MN, Matrosovich TY, Gray T et al (2004) Neuraminidase is important for the initiation of influenza virus infection in human airway epithelium. J Virol 78:12665\u201312667","journal-title":"J Virol"},{"key":"757_CR5","doi-asserted-by":"crossref","first-page":"443","DOI":"10.1056\/NEJM199002153220706","volume":"322","author":"RG Douglas Jr","year":"1990","unstructured":"Douglas RG Jr (1990) Prophylaxis and treatment of influenza. N Engl J Med 322:443\u2013450","journal-title":"N Engl J Med"},{"key":"757_CR6","doi-asserted-by":"crossref","first-page":"299","DOI":"10.1177\/106002809502900312","volume":"29","author":"SM Wintermeyer","year":"1995","unstructured":"Wintermeyer SM, Nahata MC (1995) Rimantadine: a clinical perspective. Ann Pharmacother 29:299\u2013310","journal-title":"Ann Pharmacother"},{"key":"757_CR7","doi-asserted-by":"crossref","first-page":"517","DOI":"10.1016\/0092-8674(92)90452-I","volume":"69","author":"LH Pinto","year":"1992","unstructured":"Pinto LH, Holsinger LJ, Lamb RA (1992) Influenza virus M2 protein has ion channel activity. Cell 69:517\u2013528","journal-title":"Cell"},{"key":"757_CR8","first-page":"281","volume-title":"Options for the control of influenza virus II","author":"AJ Hay","year":"1993","unstructured":"Hay AJ et al (1993) In: Hannoun CE (ed) Options for the control of influenza virus II. Excerpta Medica, Amsterdam, pp 281\u2013288"},{"key":"757_CR9","doi-asserted-by":"crossref","first-page":"303","DOI":"10.1016\/S0140-6736(06)67970-1","volume":"367","author":"T Jefferson","year":"2006","unstructured":"Jefferson T, Demicheli V, Rivetti D et al (2006) Antivirals for influenza in healthy adults: systematic review. Lancet 367:303\u2013313","journal-title":"Lancet"},{"key":"757_CR10","doi-asserted-by":"crossref","first-page":"523","DOI":"10.1086\/318537","volume":"183","author":"LV Gubareva","year":"2001","unstructured":"Gubareva LV, Kaiser L, Matrosovich MN et al (2001) Selection of influenza virus mutants in experimentally infected volunteers treated with oseltamivir. J Infect Dis 183:523\u2013531","journal-title":"J Infect Dis"},{"key":"757_CR11","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1016\/S0166-3542(00)00103-0","volume":"47","author":"JL McKimm-Breschkin","year":"2000","unstructured":"McKimm-Breschkin JL (2000) Resistance of influenza viruses to neuraminidase inhibitors\u2014a review. Antiviral Res 47:1\u201317","journal-title":"Antiviral Res"},{"key":"757_CR12","doi-asserted-by":"crossref","first-page":"2633","DOI":"10.1056\/NEJMp058291","volume":"353","author":"A Moscona","year":"2005","unstructured":"Moscona A (2005) Oseltamivir resistance-disabling our influenza defenses. N Engl J Med 353:2633\u20132636","journal-title":"N Engl J Med"},{"key":"757_CR13","doi-asserted-by":"crossref","first-page":"13","DOI":"10.1016\/j.jcv.2007.10.020","volume":"41","author":"O Ferraris","year":"2008","unstructured":"Ferraris O, Lina B (2008) Mutations of neuraminidase implicated in neuraminidase inhibitors resistance. J Clin Virol 41:13\u201319","journal-title":"J Clin Virol"},{"key":"757_CR14","doi-asserted-by":"crossref","first-page":"1589","DOI":"10.1021\/cr040426m","volume":"106","author":"SA Adcock","year":"2006","unstructured":"Adcock SA, McCammon JA (2006) Molecular dynamics: survey of methods for simulating the activity of proteins. Chem Rev 106:1589\u20131615","journal-title":"Chem Rev"},{"key":"757_CR15","doi-asserted-by":"crossref","first-page":"4064","DOI":"10.1002\/anie.200502655","volume":"45","author":"WF Gusteren van","year":"2006","unstructured":"van Gusteren WF, Bakowies D, Baron R et al (2006) Biomolecular modeling: goals, problems, perspectives. Angew Chem Int Ed Eng 45:4064\u20134092","journal-title":"Angew Chem Int Ed Eng"},{"key":"757_CR16","doi-asserted-by":"crossref","first-page":"1155","DOI":"10.1007\/s00894-009-0478-1","volume":"15","author":"AW Ravna","year":"2009","unstructured":"Ravna AW, Sylte I, Dahl SG (2009) Structure and localisation of drug binding sites on neurotransmitter transporters. J Mol Model 15:1155\u20131164","journal-title":"J Mol Model"},{"key":"757_CR17","doi-asserted-by":"crossref","first-page":"5628","DOI":"10.1021\/jm030060q","volume":"46","author":"KM Masukawa","year":"2003","unstructured":"Masukawa KM, Kollman PA, Kuntz ID (2003) Investigation of Neuraminidase Substrate Recognition Using Molecular Dynamics and Free Energy Calculations. J Med Chem 46:5628\u20135637","journal-title":"J Med Chem"},{"key":"757_CR18","doi-asserted-by":"crossref","first-page":"1908","DOI":"10.1002\/prot.21897","volume":"17","author":"M Malaisree","year":"2008","unstructured":"Malaisree M, Rungrotmongkol T, Decha P et al (2008) Understanding of known drug-target interactions in the catalytic pocket of neuraminidase subtype N1. Proteins 17:1908\u20131918","journal-title":"Proteins"},{"key":"757_CR19","doi-asserted-by":"crossref","first-page":"725","DOI":"10.1007\/s00726-008-0201-z","volume":"37","author":"M Malaisree","year":"2009","unstructured":"Malaisree M, Rungrotmongkol T, Nunthaboot N et al (2009) Source of oseltamivir resistance in avian influenza H5N1 virus with the H274Y mutation. Amino Acids 37:725\u2013732","journal-title":"Amino Acids"},{"key":"757_CR20","doi-asserted-by":"crossref","first-page":"2323","DOI":"10.1021\/ci900277r","volume":"49","author":"T Udommaneethanakit","year":"2009","unstructured":"Udommaneethanakit T, Rungrotmongkol T, Bren U et al (2009) Dynamic behavior of avian influenza a virus neuraminidase subtype H5N1 in complex with oseltamivir, zanamivir, peramivir, and their phosphonate analogues. J Chem Inf Model 49:2323\u20132332","journal-title":"J Chem Inf Model"},{"key":"757_CR21","doi-asserted-by":"crossref","first-page":"7764","DOI":"10.1021\/ja0723535","volume":"129","author":"RE Amaro","year":"2007","unstructured":"Amaro RE, Minh DD, Cheng LS et al (2007) Remarkable loop flexibility in avian influenza N1 and its implications for antiviral drug design. J Am Chem Soc 129:7764\u20137765","journal-title":"J Am Chem Soc"},{"key":"757_CR22","doi-asserted-by":"crossref","first-page":"106","DOI":"10.1111\/j.1747-0285.2007.00614.x","volume":"71","author":"MR Landon","year":"2008","unstructured":"Landon MR, Amaro RE, Baron R et al (2008) Novel druggable hot spots in avian influenza neuraminidase H5N1 revealed by computational solvent mapping of a reduced and representative receptor ensemble. Chem Biol Drug Des 71:106\u2013116","journal-title":"Chem Biol Drug Des"},{"key":"757_CR23","doi-asserted-by":"crossref","first-page":"3809","DOI":"10.1128\/AAC.00645-06","volume":"50","author":"MA Rameix-Welti","year":"2006","unstructured":"Rameix-Welti MA, Agou F, Buchy P et al (2006) Natural variation can significantly alter the sensitivity of influenza A (H5N1) viruses to oseltamivir. Antimicrob Agents Chemother 50:3809\u20133815","journal-title":"Antimicrob Agents Chemother"},{"key":"757_CR24","doi-asserted-by":"crossref","first-page":"1414","DOI":"10.1128\/AAC.01312-06","volume":"51","author":"EA Govorkova","year":"2007","unstructured":"Govorkova EA, Ilyushina NA, Boltz DA, Douglas A, Yilmaz N, Webster RG (2007) Efficacy of oseltamivir therapy in ferrets inoculated with different clades of H5N1 influenza virus. Antimicrob Agents Chemother 51:1414\u20131424","journal-title":"Antimicrob Agents Chemother"},{"key":"757_CR25","doi-asserted-by":"crossref","first-page":"1354","DOI":"10.3201\/eid1309.070164","volume":"13","author":"JL McKimm-Breschkin","year":"2007","unstructured":"McKimm-Breschkin JL, Selleck PW, Usman TB et al (2007) Reduced sensitivity of influenza A (H5N1) to oseltamivir. Emerging Infectious Diseases 13:1354\u20131357","journal-title":"Emerging Infectious Diseases"},{"key":"757_CR26","doi-asserted-by":"crossref","first-page":"45","DOI":"10.1038\/nature05114","volume":"443","author":"RJ Russell","year":"2006","unstructured":"Russell RJ, Haire LF, Stevens DJ et al (2006) The structure of H5N1 avian influenza neuraminidase suggests new opportunities for drug design. Nature 443:45\u201349","journal-title":"Nature"},{"key":"757_CR27","unstructured":"Frisch MJ, Trucks GW, Schlegel HB et al (1998) Gaussian98, Revision A.7. Gaussian Inc, Pittsburgh, PA"},{"key":"757_CR28","doi-asserted-by":"crossref","first-page":"10269","DOI":"10.1021\/j100142a004","volume":"97","author":"C Bayly","year":"1993","unstructured":"Bayly C, Cieplak P, Cornell W et al (1993) A well-behaved electrostatic potential based method using charge restraints for deriving atomic charges\u2014the RESP model. J Phys Chem 97:10269\u201310280","journal-title":"J Phys Chem"},{"issue":"2","key":"757_CR29","doi-asserted-by":"crossref","first-page":"247","DOI":"10.1016\/j.jmgm.2005.12.005","volume":"25","author":"J Wang","year":"2006","unstructured":"Wang J, Wang W, Kollman PA et al (2006) Automatic atom type and bond type perception in molecular mechanical calculations. J Mol Graph Model 25(2):247\u2013260","journal-title":"J Mol Graph Model"},{"key":"757_CR30","doi-asserted-by":"crossref","first-page":"926","DOI":"10.1063\/1.445869","volume":"79","author":"WL Jorgensen","year":"1983","unstructured":"Jorgensen WL, Chandrasekhar J, Madura J et al (1983) Comparison of simple potential functions for simulating liquid water. J Chem Phys 79:926\u2013935","journal-title":"J Chem Phys"},{"key":"757_CR31","doi-asserted-by":"crossref","first-page":"1999","DOI":"10.1002\/jcc.10349","volume":"24","author":"Y Duan","year":"2003","unstructured":"Duan Y, Wu C, Chowdhury S, Lee MC et al (2003) A point-charge force field for molecular mechanics simulations of proteins based on condensed-phase quantum mechanical calculations. J Comput Chem 24:1999\u20132012","journal-title":"J Comput Chem"},{"issue":"3","key":"757_CR32","doi-asserted-by":"crossref","first-page":"620","DOI":"10.1002\/prot.10470","volume":"55","author":"MC Lee","year":"2004","unstructured":"Lee MC, Duan Y (2004) Distinguish protein decoys using a scoring function based on AMBER force field, short molecular dynamics simulations and the generalized born solvent model. Proteins 55(3):620\u2013634","journal-title":"Proteins"},{"key":"757_CR33","doi-asserted-by":"crossref","first-page":"1157","DOI":"10.1002\/jcc.20035","volume":"25","author":"J Wang","year":"2004","unstructured":"Wang J, Wolf RM, Caldwell JW et al (2004) Development and testing of a general Amber force field. J Comput Chem 25:1157\u20131174","journal-title":"J Comput Chem"},{"key":"757_CR34","doi-asserted-by":"crossref","first-page":"10089","DOI":"10.1063\/1.464397","volume":"98","author":"T Darden","year":"1993","unstructured":"Darden T, York D, Pedersen L (1993) Particle mesh Ewald\u2014an Nlog(N) method for Ewald sums in large systems. J Chem Phy 98:10089\u201310092","journal-title":"J Chem Phy"},{"key":"757_CR35","doi-asserted-by":"crossref","first-page":"327","DOI":"10.1016\/0021-9991(77)90098-5","volume":"23","author":"JP Ryckaert","year":"1977","unstructured":"Ryckaert JP, Ciccotti G, Berendsen HJC (1977) Numerical integration of the Cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes. J Comput Phys 23:327\u2013341","journal-title":"J Comput Phys"}],"container-title":["Journal of Molecular Modeling"],"original-title":[],"language":"en","link":[{"URL":"http:\/\/link.springer.com\/content\/pdf\/10.1007\/s00894-010-0757-x.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"http:\/\/link.springer.com\/article\/10.1007\/s00894-010-0757-x\/fulltext.html","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"http:\/\/link.springer.com\/content\/pdf\/10.1007\/s00894-010-0757-x","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2019,5,29]],"date-time":"2019-05-29T18:55:35Z","timestamp":1559156135000},"score":1,"resource":{"primary":{"URL":"http:\/\/link.springer.com\/10.1007\/s00894-010-0757-x"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2010,6,3]]},"references-count":35,"journal-issue":{"issue":"3","published-print":{"date-parts":[[2011,3]]}},"alternative-id":["757"],"URL":"https:\/\/doi.org\/10.1007\/s00894-010-0757-x","relation":{},"ISSN":["1610-2940","0948-5023"],"issn-type":[{"value":"1610-2940","type":"print"},{"value":"0948-5023","type":"electronic"}],"subject":[],"published":{"date-parts":[[2010,6,3]]}}}