{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,9,26]],"date-time":"2025-09-26T13:23:48Z","timestamp":1758893028315,"version":"3.37.3"},"reference-count":54,"publisher":"Springer Science and Business Media LLC","issue":"3","license":[{"start":{"date-parts":[[2016,2,29]],"date-time":"2016-02-29T00:00:00Z","timestamp":1456704000000},"content-version":"tdm","delay-in-days":0,"URL":"http:\/\/www.springer.com\/tdm"}],"funder":[{"DOI":"10.13039\/501100001807","name":"Funda\u00e7\u00e3o de Amparo \u00e0 Pesquisa do Estado de S\u00e3o Paulo","doi-asserted-by":"publisher","award":["2012\/06633-2","2014\/01614-5","2013\/07937-8"],"award-info":[{"award-number":["2012\/06633-2","2014\/01614-5","2013\/07937-8"]}],"id":[{"id":"10.13039\/501100001807","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100003593","name":"Conselho Nacional de Desenvolvimento Cient\u00edfico e Tecnol\u00f3gico","doi-asserted-by":"publisher","award":["305809\/2012-1"],"award-info":[{"award-number":["305809\/2012-1"]}],"id":[{"id":"10.13039\/501100003593","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100005639","name":"Universidade de S\u00e3o Paulo","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100005639","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["link.springer.com"],"crossmark-restriction":false},"short-container-title":["J Comput Aided Mol Des"],"published-print":{"date-parts":[[2016,3]]},"DOI":"10.1007\/s10822-016-9901-8","type":"journal-article","created":{"date-parts":[[2016,2,29]],"date-time":"2016-02-29T06:07:25Z","timestamp":1456726045000},"page":"251-270","update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":8,"title":["Conformational flexibility of DENV NS2B\/NS3pro: from the inhibitor effect to the serotype influence"],"prefix":"10.1007","volume":"30","author":[{"given":"Erika","family":"Piccirillo","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Benjamin","family":"Merget","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Christoph A.","family":"Sotriffer","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2937-5255","authenticated-orcid":false,"given":"Antonia T.","family":"do Amaral","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"297","published-online":{"date-parts":[[2016,2,29]]},"reference":[{"key":"9901_CR1","doi-asserted-by":"crossref","first-page":"7221","DOI":"10.1016\/j.vaccine.2011.07.022","volume":"29","author":"J Whitehorn","year":"2011","unstructured":"Whitehorn J, Simmons CP (2011) The pathogenesis of dengue. Vaccine 29:7221\u20137228. doi: 10.1016\/j.vaccine.2011.07.022","journal-title":"Vaccine"},{"key":"9901_CR2","doi-asserted-by":"crossref","first-page":"1213","DOI":"10.1016\/j.bmc.2011.12.047","volume":"20","author":"K-C Tiew","year":"2012","unstructured":"Tiew K-C, Dou D, Teramoto T et al (2012) Inhibition of Dengue virus and West Nile virus proteases by click chemistry-derived benz[d]isothiazol-3(2H)-one derivatives. Bioorg Med Chem 20:1213\u20131221. doi: 10.1016\/j.bmc.2011.12.047","journal-title":"Bioorg Med Chem"},{"key":"9901_CR3","doi-asserted-by":"crossref","first-page":"415","DOI":"10.1126\/science.342.6157.415","volume":"342","author":"D Normile","year":"2013","unstructured":"Normile D (2013) Surprising new dengue virus throws a spanner in disease control efforts. Science 342:415. doi: 10.1126\/science.342.6157.415","journal-title":"Science"},{"key":"9901_CR4","doi-asserted-by":"crossref","first-page":"367","DOI":"10.1126\/science.345.6195.367","volume":"345","author":"D Normile","year":"2014","unstructured":"Normile D (2014) Dengue vaccine trial poses public health quandary. Science 345:367\u2013368. doi: 10.1126\/science.345.6195.367","journal-title":"Science"},{"key":"9901_CR5","doi-asserted-by":"crossref","first-page":"e0003749","DOI":"10.1371\/journal.pntd.0003749","volume":"9","author":"J Flipse","year":"2015","unstructured":"Flipse J, Smit JM (2015) The complexity of a dengue vaccine: a review of the human antibody response. PLoS Negl Trop Dis 9:e0003749. doi: 10.1371\/journal.pntd.0003749","journal-title":"PLoS Negl Trop Dis"},{"key":"9901_CR6","doi-asserted-by":"crossref","first-page":"11348","DOI":"10.1021\/cr500233q","volume":"114","author":"C Nitsche","year":"2014","unstructured":"Nitsche C, Holloway S, Schirmeister T, Klein CD (2014) Biochemistry and medicinal chemistry of the dengue virus protease. Chem Rev 114:11348\u201311381. doi: 10.1021\/cr500233q","journal-title":"Chem Rev"},{"key":"9901_CR7","doi-asserted-by":"crossref","first-page":"13","DOI":"10.1038\/nrd703","volume":"1","author":"E Clercq De","year":"2002","unstructured":"De Clercq E (2002) Strategies in the design of antiviral drugs. Nat Rev Drug Discov 1:13\u201325. doi: 10.1038\/nrd703","journal-title":"Nat Rev Drug Discov"},{"key":"9901_CR8","doi-asserted-by":"crossref","first-page":"409","DOI":"10.1038\/nrd4036","volume":"12","author":"MT Tse","year":"2013","unstructured":"Tse MT (2013) All-oral HCV therapies near approval. Nat Rev Drug Discov 12:409\u2013411. doi: 10.1038\/nrd4036","journal-title":"Nat Rev Drug Discov"},{"key":"9901_CR9","doi-asserted-by":"crossref","first-page":"795","DOI":"10.1110\/ps.072753207","volume":"16","author":"AE Aleshin","year":"2007","unstructured":"Aleshin AE, Shiryaev SA, Strongin AY, Liddington RC (2007) Structural evidence for regulation and specificity of flaviviral proteases and evolution of the Flaviviridae fold. Protein Sci 16:795\u2013806. doi: 10.1110\/ps.072753207","journal-title":"Protein Sci"},{"key":"9901_CR10","doi-asserted-by":"crossref","first-page":"438","DOI":"10.1128\/JVI.06225-11","volume":"86","author":"CG Noble","year":"2011","unstructured":"Noble CG, Seh CC, Chao AT, Shi PY (2011) Ligand-bound structures of the dengue virus protease reveal the active conformation. J Virol 86:438\u2013446. doi: 10.1128\/JVI.06225-11","journal-title":"J Virol"},{"key":"9901_CR11","doi-asserted-by":"crossref","first-page":"45762","DOI":"10.1074\/jbc.M107360200","volume":"276","author":"D Leung","year":"2001","unstructured":"Leung D, Schroder K, White H et al (2001) Activity of recombinant dengue 2 virus NS3 protease in the presence of a truncated NS2B co-factor, small peptide substrates, and inhibitors. J Biol Chem 276:45762\u201345771. doi: 10.1074\/jbc.M107360200","journal-title":"J Biol Chem"},{"key":"9901_CR12","doi-asserted-by":"crossref","first-page":"3059","DOI":"10.1128\/JVI.02044-09","volume":"84","author":"S Chandramouli","year":"2010","unstructured":"Chandramouli S, Joseph JS, Daudenarde S et al (2010) Serotype-specific structural differences in the protease-cofactor complexes of the dengue virus family. J Virol 84:3059\u20133067. doi: 10.1128\/JVI.02044-09","journal-title":"J Virol"},{"key":"9901_CR13","doi-asserted-by":"crossref","first-page":"372","DOI":"10.1038\/nsmb1073","volume":"13","author":"P Erbel","year":"2006","unstructured":"Erbel P, Schiering N, D\u2019Arcy A et al (2006) Structural basis for the activation of flaviviral NS3 proteases from dengue and West Nile virus. Nat Struct Mol Biol 13:372\u2013373. doi: 10.1038\/nsmb1073","journal-title":"Nat Struct Mol Biol"},{"key":"9901_CR14","doi-asserted-by":"crossref","first-page":"3209","DOI":"10.1038\/emboj.2008.232","volume":"27","author":"D Luo","year":"2008","unstructured":"Luo D, Xu T, Watson RP et al (2008) Insights into RNA unwinding and ATP hydrolysis by the flavivirus NS3 protein. EMBO J 27:3209\u20133219. doi: 10.1038\/emboj.2008.232","journal-title":"EMBO J"},{"key":"9901_CR15","doi-asserted-by":"crossref","first-page":"18817","DOI":"10.1074\/jbc.M109.090936","volume":"285","author":"D Luo","year":"2010","unstructured":"Luo D, Wei N, Doan DN et al (2010) Flexibility between the protease and helicase domains of the dengue virus NS3 protein conferred by the linker region and its functional implications. J Biol Chem 285:18817\u201318827. doi: 10.1074\/jbc.M109.090936","journal-title":"J Biol Chem"},{"key":"9901_CR16","doi-asserted-by":"crossref","first-page":"2744","DOI":"10.1021\/cb400612h","volume":"8","author":"M Yildiz","year":"2013","unstructured":"Yildiz M, Ghosh S, Bell JA et al (2013) Allosteric Inhibition of the NS2B-NS3 Protease from Dengue Virus. ACS Chem Biol 8:2744\u20132752. doi: 10.1021\/cb400612h","journal-title":"ACS Chem Biol"},{"key":"9901_CR17","doi-asserted-by":"crossref","first-page":"1517","DOI":"10.1111\/febs.12729","volume":"281","author":"L Cruz De la","year":"2014","unstructured":"De la Cruz L, Chen W-N, Graham B, Otting G (2014) Binding mode of the activity-modulating C-terminal segment of NS2B to NS3 in the dengue virus NS2B-NS3 protease. FEBS J 281:1517\u20131533. doi: 10.1111\/febs.12729","journal-title":"FEBS J"},{"key":"9901_CR18","doi-asserted-by":"crossref","first-page":"2206","DOI":"10.1016\/j.febslet.2014.05.018","volume":"588","author":"W-N Chen","year":"2014","unstructured":"Chen W-N, Loscha KV, Nitsche C et al (2014) The dengue virus NS2B\u2013NS3 protease retains the closed conformation in the complex with BPTI. FEBS Lett 588:2206\u20132211. doi: 10.1016\/j.febslet.2014.05.018","journal-title":"FEBS Lett"},{"key":"9901_CR19","doi-asserted-by":"crossref","first-page":"12891","DOI":"10.1074\/jbc.M112.442723","volume":"288","author":"YM Kim","year":"2013","unstructured":"Kim YM, Gayen S, Kang C et al (2013) NMR analysis of a novel enzymatically active unlinked dengue NS2B\u2013NS3 protease complex. J Biol Chem 288:12891\u201312900. doi: 10.1074\/jbc.M112.442723","journal-title":"J Biol Chem"},{"key":"9901_CR20","doi-asserted-by":"crossref","first-page":"989","DOI":"10.1016\/j.bbagen.2008.03.018","volume":"1780","author":"T Iempridee","year":"2008","unstructured":"Iempridee T, Thongphung R, Angsuthanasombat C, Katzenmeier G (2008) A comparative biochemical analysis of the NS2B(H)-NS3pro protease complex from four dengue virus serotypes. Biochim Biophys Acta 1780:989\u2013994. doi: 10.1016\/j.bbagen.2008.03.018","journal-title":"Biochim Biophys Acta"},{"key":"9901_CR21","doi-asserted-by":"crossref","first-page":"195","DOI":"10.1016\/j.ab.2009.08.013","volume":"395","author":"C Bodenreider","year":"2009","unstructured":"Bodenreider C, Beer D, Keller TH et al (2009) A fluorescence quenching assay to discriminate between specific and nonspecific inhibitors of dengue virus protease. Anal Biochem 395:195\u2013204. doi: 10.1016\/j.ab.2009.08.013","journal-title":"Anal Biochem"},{"key":"9901_CR22","doi-asserted-by":"crossref","first-page":"209","DOI":"10.3851\/IMP1767","volume":"21","author":"L Cregar-Hernandez","year":"2012","unstructured":"Cregar-Hernandez L, Jiao G-S, Johnson AT et al (2012) Small molecule pan-dengue and west Nile Virus NS3 protease inhibitors. Antivir Chem Chemother 21:209\u2013218. doi: 10.3851\/IMP1767.Small","journal-title":"Antivir Chem Chemother"},{"key":"9901_CR23","author":"N Eswar","year":"2007","unstructured":"Eswar N, Webb B, Marti-Renom MA et al (2007) Comparative protein structure modeling using MODELLER. Curr Protoc Protein Sci. doi: 10.1002\/0471140864.ps0209s50","journal-title":"Curr Protoc Protein Sci"},{"key":"9901_CR24","doi-asserted-by":"crossref","first-page":"1359","DOI":"10.1021\/cr960370z","volume":"97","author":"RE Babine","year":"1997","unstructured":"Babine RE, Bender SL (1997) Molecular recognition of protein\u2013ligand complexes: applications to drug design. Chem Rev 97:1359\u20131472","journal-title":"Chem Rev"},{"key":"9901_CR25","doi-asserted-by":"crossref","first-page":"D130","DOI":"10.1093\/nar\/gkr1079","volume":"40","author":"KD Pruitt","year":"2012","unstructured":"Pruitt KD, Tatusova T, Brown GR, Maglott DR (2012) NCBI reference sequences (RefSeq): current status, new features and genome annotation policy. Nucleic Acids Res 40:D130\u2013D135. doi: 10.1093\/nar\/gkr1079","journal-title":"Nucleic Acids Res"},{"key":"9901_CR26","doi-asserted-by":"crossref","first-page":"195","DOI":"10.1093\/bioinformatics\/bti770","volume":"22","author":"K Arnold","year":"2006","unstructured":"Arnold K, Bordoli L, Kopp J, Schwede T (2006) The SWISS-MODEL workspace: a web-based environment for protein structure homology modelling. Bioinformatics 22:195\u2013201. doi: 10.1093\/bioinformatics\/bti770","journal-title":"Bioinformatics"},{"key":"9901_CR27","doi-asserted-by":"crossref","first-page":"283","DOI":"10.1107\/S0021889892009944","volume":"26","author":"RA Laskowski","year":"1993","unstructured":"Laskowski RA, MacArthur MW, Moss DS, Thornton JM (1993) PROCHECK: a program to check the stereochemical quality of protein structures. J Appl Crystallogr 26:283\u2013291. doi: 10.1107\/S0021889892009944","journal-title":"J Appl Crystallogr"},{"key":"9901_CR28","doi-asserted-by":"crossref","first-page":"W510","DOI":"10.1093\/nar\/gkp322","volume":"37","author":"P Benkert","year":"2009","unstructured":"Benkert P, K\u00fcnzli M, Schwede T (2009) QMEAN server for protein model quality estimation. Nucleic Acids Res 37:W510\u2013W514. doi: 10.1093\/nar\/gkp322","journal-title":"Nucleic Acids Res"},{"key":"9901_CR29","doi-asserted-by":"crossref","first-page":"131","DOI":"10.1016\/j.jbiotec.2006.11.024","volume":"129","author":"F Hoffmann","year":"2007","unstructured":"Hoffmann F, Sotriffer C, Evers A et al (2007) Understanding oligomerization in 3alpha-hydroxysteroid dehydrogenase\/carbonyl reductase from Comamonas testosteroni: an in silico approach and evidence for an active protein. J Biotechnol 129:131\u2013139. doi: 10.1016\/j.jbiotec.2006.11.024","journal-title":"J Biotechnol"},{"key":"9901_CR30","doi-asserted-by":"crossref","first-page":"198","DOI":"10.1002\/wcms.1121","volume":"3","author":"R Salomon-Ferrer","year":"2013","unstructured":"Salomon-Ferrer R, Case DA, Walker RC (2013) An overview of the Amber biomolecular simulation package. Wiley Interdiscip Rev Comput Mol Sci 3:198\u2013210. doi: 10.1002\/wcms.1121","journal-title":"Wiley Interdiscip Rev Comput Mol Sci"},{"key":"9901_CR31","doi-asserted-by":"crossref","first-page":"426","DOI":"10.1007\/s002140050460","volume":"101","author":"J Srinivasan","year":"1999","unstructured":"Srinivasan J, Trevathan MW, Beroza P, Case DA (1999) Application of a pairwise generalized Born model to proteins and nucleic acids: inclusion of salt effects. Theor Chem Acc 101:426\u2013434. doi: 10.1007\/s002140050460","journal-title":"Theor Chem Acc"},{"key":"9901_CR32","doi-asserted-by":"crossref","first-page":"6127","DOI":"10.1021\/ja00172a038","volume":"112","author":"WC Still","year":"1990","unstructured":"Still WC, Tempczyk A, Hawley RC, Hendrickson T (1990) Semianalytical treatment of solvation for molecular mechanics and dynamics. J Am Chem Soc 112:6127\u20136129. doi: 10.1021\/ja00172a038","journal-title":"J Am Chem Soc"},{"key":"9901_CR33","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 JD et al (1983) Comparison of simple potential functions for simulating liquid water. J Chem Phys 79:926\u2013935. doi: 10.1063\/1.445869","journal-title":"J Chem Phys"},{"key":"9901_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: an N\u00b7log(N) method for Ewald sums in large systems. J Chem Phys 98:10089\u201310092. doi: 10.1063\/1.464397","journal-title":"J Chem Phys"},{"key":"9901_CR35","doi-asserted-by":"crossref","first-page":"1357","DOI":"10.1002\/jcc.540161106","volume":"16","author":"P Cieplak","year":"1995","unstructured":"Cieplak P, Cornell WD, Bayly C, Kollman PA (1995) Multiconformational RESP methodology to biopolymers: charge Derivation for\u00a0DNA, RNA, and Proteins. J Comput Chem 16:1357\u20131377. doi: 10.1002\/jcc.540161106","journal-title":"J Comput Chem"},{"key":"9901_CR36","unstructured":"Molecular Operating Environment (MOE) (2013) 2013.08. Montreal, Quebec, Canada, Computing Group, Inc"},{"key":"9901_CR37","doi-asserted-by":"crossref","first-page":"7821","DOI":"10.1039\/c0cp00111b","volume":"12","author":"F-Y Dupradeau","year":"2010","unstructured":"Dupradeau F-Y, Pigache A, Zaffran T et al (2010) The R.E.D. tools: advances in RESP and ESP charge derivation and force field library building. Phys Chem Chem Phys 12:7821\u20137839. doi: 10.1039\/c0cp00111b","journal-title":"Phys Chem Chem Phys"},{"key":"9901_CR38","unstructured":"Frisch MJ, Trucks GW, Schlegel HB et al Gaussian 09 Revision A.02"},{"key":"9901_CR39","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, Case DA (2006) Automatic atom type and bond type perception in molecular mechanical calculations. J Mol Graph Model 25:247\u2013260. doi: 10.1016\/j.jmgm.2005.12.005","journal-title":"J Mol Graph Model"},{"issue":"33\u20138","key":"9901_CR40","first-page":"27","volume":"14","author":"W Humphrey","year":"1996","unstructured":"Humphrey W, Dalke A, Schulten K (1996) VMD: visual molecular dynamics. J Mol Graph\u00a014(33\u20138):27\u201328","journal-title":"J Mol Graph"},{"key":"9901_CR41","unstructured":"SYBYL-X (2013) version 2.1.1. St Louis, Tripos, L.P."},{"key":"9901_CR42","unstructured":"R Core Team (2013) R: A Language and Environment for Statistical Computing"},{"key":"9901_CR43","doi-asserted-by":"crossref","first-page":"4637","DOI":"10.1021\/jm00023a003","volume":"38","author":"M Pastor","year":"1995","unstructured":"Pastor M, Cruciani G (1995) A novel strategy for improving ligand selectivity in receptor-based drug design. J Med Chem 38:4637\u20134647","journal-title":"J Med Chem"},{"key":"9901_CR44","doi-asserted-by":"crossref","first-page":"849","DOI":"10.1021\/jm00145a002","volume":"28","author":"PJ Goodford","year":"1985","unstructured":"Goodford PJ (1985) A computational procedure for determining energetically favorable binding sites on biologically important macromolecules. J Med Chem 28:849\u2013857. doi: 10.1021\/jm00145a002","journal-title":"J Med Chem"},{"key":"9901_CR45","doi-asserted-by":"crossref","first-page":"5061","DOI":"10.1021\/jm100112j","volume":"53","author":"C Bissantz","year":"2010","unstructured":"Bissantz C, Kuhn B, Stahl M (2010) A medicinal chemist\u2019s guide to molecular interactions. J Med Chem 53:5061\u20135084. doi: 10.1021\/jm100112j","journal-title":"J Med Chem"},{"key":"9901_CR46","doi-asserted-by":"crossref","first-page":"160","DOI":"10.1021\/ci049885e","volume":"45","author":"G Wolber","year":"2005","unstructured":"Wolber G, Langer T (2005) LigandScout: 3-D pharmacophores derived from protein-bound ligands and their use as virtual screening filters. J Chem Inf Model 45:160\u2013169. doi: 10.1021\/ci049885e","journal-title":"J Chem Inf Model"},{"key":"9901_CR47","unstructured":"Scr\u00f6dinger, LLC (2010) version 1.7.0. The PyMOL Molecular Graphics System"},{"key":"9901_CR48","doi-asserted-by":"crossref","first-page":"40","DOI":"10.1016\/j.bmcl.2005.09.049","volume":"16","author":"Z Yin","year":"2006","unstructured":"Yin Z, Patel SJ, Wang W-L et al (2006) Peptide inhibitors of dengue virus NS3 protease. Part 2: SAR study of tetrapeptide aldehyde inhibitors. Bioorg Med Chem Lett 16:40\u201343. doi: 10.1016\/j.bmcl.2005.09.049","journal-title":"Bioorg Med Chem Lett"},{"key":"9901_CR49","doi-asserted-by":"crossref","first-page":"13708","DOI":"10.1128\/JVI.78.24.13708-13716.2004","volume":"78","author":"P Niyomrattanakit","year":"2004","unstructured":"Niyomrattanakit P, Winoyanuwattikun P, Chanprapaph S et al (2004) Identification of residues in the dengue virus type 2 NS2B cofactor that are critical for NS3 protease activation. J Virol 78:13708\u201313716. doi: 10.1128\/JVI.78.24.13708-13716.2004","journal-title":"J Virol"},{"key":"9901_CR50","doi-asserted-by":"crossref","first-page":"867","DOI":"10.1016\/S0022-2836(83)80079-5","volume":"168","author":"DJ Barlow","year":"1983","unstructured":"Barlow DJ, Thornton JM (1983) Ion-pairs in proteins. J Mol Biol 168:867\u2013885","journal-title":"J Mol Biol"},{"key":"9901_CR51","doi-asserted-by":"crossref","first-page":"1053","DOI":"10.1007\/s10822-011-9483-4","volume":"25","author":"B Schaefer","year":"2011","unstructured":"Schaefer B, Kisker C, Sotriffer CA (2011) Molecular dynamics of Mycobacterium tuberculosis KasA: implications for inhibitor and substrate binding and consequences for drug design. J Comput Aided Mol Des 25:1053\u20131069. doi: 10.1007\/s10822-011-9483-4","journal-title":"J Comput Aided Mol Des"},{"key":"9901_CR52","doi-asserted-by":"crossref","first-page":"e0127009","DOI":"10.1371\/journal.pone.0127009","volume":"10","author":"B Merget","year":"2015","unstructured":"Merget B, Sotriffer CA (2015) Slow-onset inhibition of Mycobacterium tuberculosis InhA: revealing molecular determinants of residence time by MD simulations. PLoS ONE 10:e0127009. doi: 10.1371\/journal.pone.0127009","journal-title":"PLoS ONE"},{"key":"9901_CR53","doi-asserted-by":"crossref","first-page":"3226","DOI":"10.1002\/cphc.201402542","volume":"15","author":"TC Schmidt","year":"2014","unstructured":"Schmidt TC, Welker A, Rieger M et al (2014) Protocol for rational design of covalently interacting inhibitors. ChemPhysChem 15:3226\u20133235. doi: 10.1002\/cphc.201402542","journal-title":"ChemPhysChem"},{"key":"9901_CR54","doi-asserted-by":"crossref","first-page":"12811","DOI":"10.1021\/jp105813j","volume":"114","author":"DS Cerutti","year":"2010","unstructured":"Cerutti DS, Freddolino PL, Duke RE, Case DA (2010) Simulations of a protein crystal with a high resolution X-ray structure: evaluation of force fields and water models. J Phys Chem B 114:12811\u201312824. doi: 10.1021\/jp105813j","journal-title":"J Phys Chem B"}],"container-title":["Journal of Computer-Aided Molecular Design"],"original-title":[],"language":"en","link":[{"URL":"http:\/\/link.springer.com\/content\/pdf\/10.1007\/s10822-016-9901-8.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"http:\/\/link.springer.com\/article\/10.1007\/s10822-016-9901-8\/fulltext.html","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"http:\/\/link.springer.com\/content\/pdf\/10.1007\/s10822-016-9901-8","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2019,9,4]],"date-time":"2019-09-04T23:15:08Z","timestamp":1567638908000},"score":1,"resource":{"primary":{"URL":"http:\/\/link.springer.com\/10.1007\/s10822-016-9901-8"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2016,2,29]]},"references-count":54,"journal-issue":{"issue":"3","published-print":{"date-parts":[[2016,3]]}},"alternative-id":["9901"],"URL":"https:\/\/doi.org\/10.1007\/s10822-016-9901-8","relation":{},"ISSN":["0920-654X","1573-4951"],"issn-type":[{"type":"print","value":"0920-654X"},{"type":"electronic","value":"1573-4951"}],"subject":[],"published":{"date-parts":[[2016,2,29]]}}}