-
1
-
-
84859520338
-
Two Years after Pandemic Influenza A/2009/H1N1: What Have We Learned?
-
Cheng, V. C. C.; To, K. K. W.; Tse, H.; Hung, I. F. N.; Yuen, K. Y. Two Years after Pandemic Influenza A/2009/H1N1: What Have We Learned? Clin. Microbiol. Rev. 2012, 25, 223-263
-
(2012)
Clin. Microbiol. Rev.
, vol.25
, pp. 223-263
-
-
Cheng, V.C.C.1
To, K.K.W.2
Tse, H.3
Hung, I.F.N.4
Yuen, K.Y.5
-
2
-
-
67650407532
-
Antigenic and genetic characteristics of swine-origin 2009 A (H1N1) influenza viruses circulating in humans
-
Garten, R. J.; Davis, C. T.; Russell, C. A.; Shu, B.; Lindstrom, S.; Balish, A.; Sessions, W. M.; Xu, X.; Skepner, E.; Deyde, V. Antigenic and genetic characteristics of swine-origin 2009 A (H1N1) influenza viruses circulating in humans Science 2009, 325, 197-201
-
(2009)
Science
, vol.325
, pp. 197-201
-
-
Garten, R.J.1
Davis, C.T.2
Russell, C.A.3
Shu, B.4
Lindstrom, S.5
Balish, A.6
Sessions, W.M.7
Xu, X.8
Skepner, E.9
Deyde, V.10
-
3
-
-
0019119577
-
A revision of the system of nomenclature for influenza viruses: A WHO memorandum
-
Memorandums, M. L. A revision of the system of nomenclature for influenza viruses: a WHO memorandum Bull. W. H. O. 1980, 58, 585-591
-
(1980)
Bull. W. H. O.
, vol.58
, pp. 585-591
-
-
Memorandums, M.L.1
-
4
-
-
36749056771
-
The war against influenza: Discovery and development of sialidase inhibitors
-
Von Itzstein, M. The war against influenza: discovery and development of sialidase inhibitors Nat. Rev. Drug Discovery 2007, 6, 967-974
-
(2007)
Nat. Rev. Drug Discovery
, vol.6
, pp. 967-974
-
-
Von Itzstein, M.1
-
5
-
-
55249083577
-
Structural characterization of the 1918 influenza virus H1N1 neuraminidase
-
Xu, X.; Zhu, X.; Dwek, R. A.; Stevens, J.; Wilson, I. A. Structural characterization of the 1918 influenza virus H1N1 neuraminidase J. Virol. 2008, 82, 10493-10501
-
(2008)
J. Virol.
, vol.82
, pp. 10493-10501
-
-
Xu, X.1
Zhu, X.2
Dwek, R.A.3
Stevens, J.4
Wilson, I.A.5
-
6
-
-
0033897803
-
Resistance of influenza viruses to neuraminidase inhibitors-a review
-
McKimm-Breschkin, J. L. Resistance of influenza viruses to neuraminidase inhibitors-a review Antiviral Res. 2000, 47, 1-17
-
(2000)
Antiviral Res.
, vol.47
, pp. 1-17
-
-
McKimm-Breschkin, J.L.1
-
7
-
-
0032811051
-
Amino acid residues contributing to the substrate specificity of the influenza A virus neuraminidase
-
Kobasa, D.; Kodihalli, S.; Luo, M.; Castrucci, M. R.; Donatelli, I.; Suzuki, Y.; Suzuki, T.; Kawaoka, Y. Amino acid residues contributing to the substrate specificity of the influenza A virus neuraminidase J. Virol. 1999, 73, 6743-6751
-
(1999)
J. Virol.
, vol.73
, pp. 6743-6751
-
-
Kobasa, D.1
Kodihalli, S.2
Luo, M.3
Castrucci, M.R.4
Donatelli, I.5
Suzuki, Y.6
Suzuki, T.7
Kawaoka, Y.8
-
8
-
-
46849105028
-
Ensemble-based virtual screening reveals potential novel antiviral compounds for avian influenza neuraminidase
-
Cheng, L. S.; Amaro, R. E.; Xu, D.; Li, W. W.; Arzberger, P. W.; McCammon, J. A. Ensemble-based virtual screening reveals potential novel antiviral compounds for avian influenza neuraminidase J. Med. Chem. 2008, 51, 3878-3894
-
(2008)
J. Med. Chem.
, vol.51
, pp. 3878-3894
-
-
Cheng, L.S.1
Amaro, R.E.2
Xu, D.3
Li, W.W.4
Arzberger, P.W.5
McCammon, J.A.6
-
9
-
-
77950416968
-
Role of secondary sialic acid binding sites in influenza N1 neuraminidase
-
Sung, J. C.; Wynsberghe, A. W. V.; Amaro, R. E.; Li, W. W.; McCammon, J. A. Role of secondary sialic acid binding sites in influenza N1 neuraminidase J. Am. Chem. Soc. 2010, 132, 2883-2885
-
(2010)
J. Am. Chem. Soc.
, vol.132
, pp. 2883-2885
-
-
Sung, J.C.1
Wynsberghe, A.W.V.2
Amaro, R.E.3
Li, W.W.4
McCammon, J.A.5
-
10
-
-
79960337244
-
Mechanism of 150-cavity formation in influenza neuraminidase
-
Amaro, R. E.; Swift, R. V.; Votapka, L.; Li, W. W.; Walker, R. C.; Bush, R. M. Mechanism of 150-cavity formation in influenza neuraminidase Nat. Commun. 2011, 2, 388
-
(2011)
Nat. Commun.
, vol.2
, pp. 388
-
-
Amaro, R.E.1
Swift, R.V.2
Votapka, L.3
Li, W.W.4
Walker, R.C.5
Bush, R.M.6
-
11
-
-
34347400782
-
Design and synthesis of bioactive adamantane spiro heterocycles
-
Kolocouris, N.; Zoidis, G.; Foscolos, G. B.; Fytas, G.; Prathalingham, S. R.; Kelly, J. M.; Naesens, L.; De Clercq, E. Design and synthesis of bioactive adamantane spiro heterocycles Bioorg. Med. Chem. Lett. 2007, 17, 4358-4362
-
(2007)
Bioorg. Med. Chem. Lett.
, vol.17
, pp. 4358-4362
-
-
Kolocouris, N.1
Zoidis, G.2
Foscolos, G.B.3
Fytas, G.4
Prathalingham, S.R.5
Kelly, J.M.6
Naesens, L.7
De Clercq, E.8
-
12
-
-
0034084227
-
Discovery and Development of GS 4104 (oseltamivir) An Orally Active Influenza Neuraminidase Inhibitor
-
Lew, W.; Chen, X.; Kim, C. U. Discovery and Development of GS 4104 (oseltamivir) An Orally Active Influenza Neuraminidase Inhibitor Curr. Med. Chem. 2000, 7, 663-672
-
(2000)
Curr. Med. Chem.
, vol.7
, pp. 663-672
-
-
Lew, W.1
Chen, X.2
Kim, C.U.3
-
13
-
-
0032710055
-
Zanamivir: A review of its use in influenza
-
Dunn, C. J.; Goa, K. L. Zanamivir: a review of its use in influenza Drugs 1999, 58, 761-784
-
(1999)
Drugs
, vol.58
, pp. 761-784
-
-
Dunn, C.J.1
Goa, K.L.2
-
14
-
-
77953267929
-
In silico identification of the potential drug resistance sites over 2009 influenza A (H1N1) virus neuraminidase
-
Liu, H.; Yao, X.; Wang, C.; Han, J. In silico identification of the potential drug resistance sites over 2009 influenza A (H1N1) virus neuraminidase Mol. Pharmaceutics 2010, 7, 894-904
-
(2010)
Mol. Pharmaceutics
, vol.7
, pp. 894-904
-
-
Liu, H.1
Yao, X.2
Wang, C.3
Han, J.4
-
15
-
-
75549083531
-
Homology modeling, docking, and molecular dynamics reveal HR1039 as a potent inhibitor of 2009 A (H1N1) influenza neuraminidase
-
Wang, Y. T.; Chan, C.; Su, Z. Y.; Chen, C. L. Homology modeling, docking, and molecular dynamics reveal HR1039 as a potent inhibitor of 2009 A (H1N1) influenza neuraminidase Biophys. Chem. 2010, 147, 74-80
-
(2010)
Biophys. Chem.
, vol.147
, pp. 74-80
-
-
Wang, Y.T.1
Chan, C.2
Su, Z.Y.3
Chen, C.L.4
-
16
-
-
36048996081
-
Neuraminidase inhibitor-resistant recombinant A/Vietnam/1203/04 (H5N1) influenza viruses retain their replication efficiency and pathogenicity in vitro and in vivo
-
Yen, H. L.; Ilyushina, N. A.; Salomon, R.; Hoffmann, E.; Webster, R. G.; Govorkova, E. A. Neuraminidase inhibitor-resistant recombinant A/Vietnam/1203/04 (H5N1) influenza viruses retain their replication efficiency and pathogenicity in vitro and in vivo J. Virol. 2007, 81, 12418-12426
-
(2007)
J. Virol.
, vol.81
, pp. 12418-12426
-
-
Yen, H.L.1
Ilyushina, N.A.2
Salomon, R.3
Hoffmann, E.4
Webster, R.G.5
Govorkova, E.A.6
-
17
-
-
29144528757
-
Oseltamivir resistance during treatment of influenza A (H5N1) infection
-
de Jong, M. D.; Thanh, T. T.; Khanh, T. H.; Hien, V. M.; Smith, G. J. D.; Chau, N. V.; Cam, B. V.; Qui, P. T.; Ha, D. Q.; Guan, Y. Oseltamivir resistance during treatment of influenza A (H5N1) infection N. Engl. J. Med. 2005, 353, 2667-2672
-
(2005)
N. Engl. J. Med.
, vol.353
, pp. 2667-2672
-
-
De Jong, M.D.1
Thanh, T.T.2
Khanh, T.H.3
Hien, V.M.4
Smith, G.J.D.5
Chau, N.V.6
Cam, B.V.7
Qui, P.T.8
Ha, D.Q.9
Guan, Y.10
-
18
-
-
40549111528
-
Emergence of resistance to oseltamivir among influenza A (H1N1) viruses in Europe
-
Lackenby, A.; Hungnes, O.; Dudman, S. G.; Meijer, A.; Paget, W. J.; Hay, A. J.; Zambon, M. C. Emergence of resistance to oseltamivir among influenza A (H1N1) viruses in Europe Eurosurveillance 2008, 13, 1-2
-
(2008)
Eurosurveillance
, vol.13
, pp. 1-2
-
-
Lackenby, A.1
Hungnes, O.2
Dudman, S.G.3
Meijer, A.4
Paget, W.J.5
Hay, A.J.6
Zambon, M.C.7
-
19
-
-
0035865919
-
Selection of influenza virus mutants in experimentally infected volunteers treated with oseltamivir
-
Gubareva, L. V.; Kaiser, L.; Matrosovich, M. N.; Soo-Hoo, Y.; Hayden, F. G. Selection of influenza virus mutants in experimentally infected volunteers treated with oseltamivir J. Infect. Dis. 2001, 183, 523-531
-
(2001)
J. Infect. Dis.
, vol.183
, pp. 523-531
-
-
Gubareva, L.V.1
Kaiser, L.2
Matrosovich, M.N.3
Soo-Hoo, Y.4
Hayden, F.G.5
-
20
-
-
4444369826
-
Resistant influenza A viruses in children treated with oseltamivir: Descriptive study
-
Kiso, M.; Mitamura, K.; Sakai-Tagawa, Y.; Shiraishi, K.; Kawakami, C.; Kimura, K.; Hayden, F. G.; Sugaya, N.; Kawaoka, Y. Resistant influenza A viruses in children treated with oseltamivir: descriptive study Lancet 2004, 364, 759-765
-
(2004)
Lancet
, vol.364
, pp. 759-765
-
-
Kiso, M.1
Mitamura, K.2
Sakai-Tagawa, Y.3
Shiraishi, K.4
Kawakami, C.5
Kimura, K.6
Hayden, F.G.7
Sugaya, N.8
Kawaoka, Y.9
-
21
-
-
27144468290
-
Avian flu: Isolation of drug-resistant H5N1 virus
-
Le, Q. M.; Kiso, M.; Someya, K.; Sakai, Y. T.; Nguyen, T. H.; Nguyen, K. H. L.; Pham, N. D.; Ngyen, H. H.; Yamada, S.; Muramoto, Y. Avian flu: isolation of drug-resistant H5N1 virus Nature 2005, 437, 1108-1108
-
(2005)
Nature
, vol.437
, pp. 1108-1108
-
-
Le, Q.M.1
Kiso, M.2
Someya, K.3
Sakai, Y.T.4
Nguyen, T.H.5
Nguyen, K.H.L.6
Pham, N.D.7
Ngyen, H.H.8
Yamada, S.9
Muramoto, Y.10
-
22
-
-
46249111790
-
Crystal structures of oseltamivir-resistant influenza virus neuraminidase mutants
-
Collins, P. J.; Haire, L. F.; Lin, Y. P.; Liu, J.; Russell, R. J.; Walker, P. A.; Skehel, J. J.; Martin, S. R.; Hay, A. J.; Gamblin, S. J. Crystal structures of oseltamivir-resistant influenza virus neuraminidase mutants Nature 2008, 453, 1258-1261
-
(2008)
Nature
, vol.453
, pp. 1258-1261
-
-
Collins, P.J.1
Haire, L.F.2
Lin, Y.P.3
Liu, J.4
Russell, R.J.5
Walker, P.A.6
Skehel, J.J.7
Martin, S.R.8
Hay, A.J.9
Gamblin, S.J.10
-
23
-
-
80255127591
-
Prediction of zanamivir efficiency over the possible 2009 Influenza A (H1N1) mutants by multiple molecular dynamics simulations and free energy calculations
-
Pan, D.; Sun, H.; Bai, C.; Shen, Y.; Jin, N.; Liu, H.; Yao, X. Prediction of zanamivir efficiency over the possible 2009 Influenza A (H1N1) mutants by multiple molecular dynamics simulations and free energy calculations J. Mol. Model. 2011, 17, 2465-2473
-
(2011)
J. Mol. Model.
, vol.17
, pp. 2465-2473
-
-
Pan, D.1
Sun, H.2
Bai, C.3
Shen, Y.4
Jin, N.5
Liu, H.6
Yao, X.7
-
24
-
-
44349088852
-
Understanding of known drug-arget interactions in the catalytic pocket of neuraminidase subtype N1
-
Malaisree, M.; Rungrotmongkol, T.; Decha, P.; Intharathep, P.; Aruksakunwong, O.; Hannongbua, S. Understanding of known drug-arget interactions in the catalytic pocket of neuraminidase subtype N1 Proteins 2008, 71, 1908-1918
-
(2008)
Proteins
, vol.71
, pp. 1908-1918
-
-
Malaisree, M.1
Rungrotmongkol, T.2
Decha, P.3
Intharathep, P.4
Aruksakunwong, O.5
Hannongbua, S.6
-
25
-
-
70349584309
-
Source of oseltamivir resistance in avian influenza H5N1 virus with the H274Y mutation
-
Malaisree, M.; Rungrotmongkol, T.; Nunthaboot, N.; Aruksakunwong, O.; Intharathep, P.; Decha, P.; Sompornpisut, P.; Hannongbua, S. Source of oseltamivir resistance in avian influenza H5N1 virus with the H274Y mutation Amino Acids 2009, 37, 725-732
-
(2009)
Amino Acids
, vol.37
, pp. 725-732
-
-
Malaisree, M.1
Rungrotmongkol, T.2
Nunthaboot, N.3
Aruksakunwong, O.4
Intharathep, P.5
Decha, P.6
Sompornpisut, P.7
Hannongbua, S.8
-
26
-
-
70349251134
-
How does each substituent functional group of oseltamivir lose its activity against virulent H5N1 influenza mutants?
-
Rungrotmongkol, T.; Udommaneethanakit, T.; Malaisree, M.; Nunthaboot, N.; Intharathep, P.; Sompornpisut, P.; Hannongbua, S. How does each substituent functional group of oseltamivir lose its activity against virulent H5N1 influenza mutants? Biophys. Chem. 2009, 145, 29-36
-
(2009)
Biophys. Chem.
, vol.145
, pp. 29-36
-
-
Rungrotmongkol, T.1
Udommaneethanakit, T.2
Malaisree, M.3
Nunthaboot, N.4
Intharathep, P.5
Sompornpisut, P.6
Hannongbua, S.7
-
27
-
-
0346996361
-
Investigation of neuraminidase-substrate recognition using molecular dynamics and free energy calculations
-
Masukawa, K. M.; Kollman, P. A.; Kuntz, I. D. Investigation of neuraminidase-substrate recognition using molecular dynamics and free energy calculations J. Med. Chem. 2003, 46, 5628-5637
-
(2003)
J. Med. Chem.
, vol.46
, pp. 5628-5637
-
-
Masukawa, K.M.1
Kollman, P.A.2
Kuntz, I.D.3
-
28
-
-
65249136476
-
Independent-trajectories thermodynamic-integration free-energy changes for biomolecular systems: Determinants of H5N1 avian influenza virus neuraminidase inhibition by peramivir
-
Lawrenz, M.; Baron, R.; McCammon, J. A. Independent-trajectories thermodynamic-integration free-energy changes for biomolecular systems: Determinants of H5N1 avian influenza virus neuraminidase inhibition by peramivir J. Chem. Theory Comput. 2009, 5, 1106-1116
-
(2009)
J. Chem. Theory Comput.
, vol.5
, pp. 1106-1116
-
-
Lawrenz, M.1
Baron, R.2
McCammon, J.A.3
-
29
-
-
79954432061
-
Molecular dynamics simulation of oseltamivir resistance in neuraminidase of avian influenza H5N1 virus
-
Shu, M.; Lin, Z.; Zhang, Y.; Wu, Y.; Mei, H.; Jiang, Y. Molecular dynamics simulation of oseltamivir resistance in neuraminidase of avian influenza H5N1 virus J. Mol. Model. 2011, 17, 587-592
-
(2011)
J. Mol. Model.
, vol.17
, pp. 587-592
-
-
Shu, M.1
Lin, Z.2
Zhang, Y.3
Wu, Y.4
Mei, H.5
Jiang, Y.6
-
30
-
-
38549150173
-
Novel druggable hot spots in avian influenza neuraminidase H5N1 revealed by computational solvent mapping of a reduced and representative receptor ensemble
-
Landon, M. R.; Amaro, R. E.; Baron, R.; Ngan, C. H.; Ozonoff, D.; Andrew McCammon, J.; Vajda, S. 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. 2008, 71, 106-116
-
(2008)
Chem. Biol. Drug Des.
, vol.71
, pp. 106-116
-
-
Landon, M.R.1
Amaro, R.E.2
Baron, R.3
Ngan, C.H.4
Ozonoff, D.5
Andrew McCammon, J.6
Vajda, S.7
-
31
-
-
84861657255
-
Mutation-Induced Loop Opening and Energetics for Binding of Tamiflu to Influenza N8 Neuraminidase
-
Kar, P.; Knecht, V. Mutation-Induced Loop Opening and Energetics for Binding of Tamiflu to Influenza N8 Neuraminidase J. Phys. Chem. B. 2012, 116, 6137-6149
-
(2012)
J. Phys. Chem. B.
, vol.116
, pp. 6137-6149
-
-
Kar, P.1
Knecht, V.2
-
32
-
-
76549102880
-
Detecting and understanding combinatorial mutation patterns responsible for HIV drug resistance
-
Zhang, J.; Hou, T.; Wang, W.; Liu, J. S. Detecting and understanding combinatorial mutation patterns responsible for HIV drug resistance Proc. Natl. Acad. Sci. U. S. A. 2010, 107, 1321-1326
-
(2010)
Proc. Natl. Acad. Sci. U. S. A.
, vol.107
, pp. 1321-1326
-
-
Zhang, J.1
Hou, T.2
Wang, W.3
Liu, J.S.4
-
33
-
-
67949124553
-
Characterizing loop dynamics and ligand recognition in human-and avian-type influenza neuraminidases via generalized born molecular dynamics and end-point free energy calculations
-
Amaro, R. E.; Cheng, X.; Ivanov, I.; Xu, D.; McCammon, J. A. Characterizing loop dynamics and ligand recognition in human-and avian-type influenza neuraminidases via generalized born molecular dynamics and end-point free energy calculations J. Am. Chem. Soc. 2009, 131, 4702-4709
-
(2009)
J. Am. Chem. Soc.
, vol.131
, pp. 4702-4709
-
-
Amaro, R.E.1
Cheng, X.2
Ivanov, I.3
Xu, D.4
McCammon, J.A.5
-
34
-
-
34347230817
-
Remarkable loop flexibility in avian influenza N1 and its implications for antiviral drug design
-
Amaro, R. E.; Minh, D. D. L.; Cheng, L. S.; Lindstrom, W. M., Jr; Olson, A. J.; Lin, J. H.; Li, W. W.; McCammon, J. A. Remarkable loop flexibility in avian influenza N1 and its implications for antiviral drug design J. Am. Chem. Soc. 2007, 129, 7764-7765
-
(2007)
J. Am. Chem. Soc.
, vol.129
, pp. 7764-7765
-
-
Amaro, R.E.1
Minh, D.D.L.2
Cheng, L.S.3
Olson, A.J.4
Lin, J.H.5
Li, W.W.6
McCammon, J.A.7
-
35
-
-
19744364217
-
The molecular basis of resilience to the effect of the Lys103Asn mutation in non-nucleoside HIV-1 reverse transcriptase inhibitors studied by targeted molecular dynamics simulations
-
Rodríguez-Barrios, F.; Balzarini, J.; Gago, F. The molecular basis of resilience to the effect of the Lys103Asn mutation in non-nucleoside HIV-1 reverse transcriptase inhibitors studied by targeted molecular dynamics simulations J. Am. Chem. Soc. 2005, 127, 7570-7578
-
(2005)
J. Am. Chem. Soc.
, vol.127
, pp. 7570-7578
-
-
Rodríguez-Barrios, F.1
Balzarini, J.2
Gago, F.3
-
36
-
-
33947644064
-
Molecular dynamics and free energy studies on the wild-type and double mutant HIV-1 protease complexed with amprenavir and two amprenavir-related inhibitors: Mechanism for binding and drug resistance
-
Hou, T.; Yu, R. Molecular dynamics and free energy studies on the wild-type and double mutant HIV-1 protease complexed with amprenavir and two amprenavir-related inhibitors: mechanism for binding and drug resistance J. Med. Chem. 2007, 50, 1177-1188
-
(2007)
J. Med. Chem.
, vol.50
, pp. 1177-1188
-
-
Hou, T.1
Yu, R.2
-
37
-
-
42449147045
-
Evaluating the potency of HIV-1 protease drugs to combat resistance
-
Hou, T.; McLaughlin, W. A.; Wang, W. Evaluating the potency of HIV-1 protease drugs to combat resistance Proteins: Struct., Funct., Bioinf. 2008, 71, 1163-1174
-
(2008)
Proteins: Struct., Funct., Bioinf.
, vol.71
, pp. 1163-1174
-
-
Hou, T.1
McLaughlin, W.A.2
Wang, W.3
-
38
-
-
57749118013
-
Origins of resistance conferred by the R292K neuraminidase mutation via molecular dynamics and free energy calculations
-
Chachra, R.; Rizzo, R. C. Origins of resistance conferred by the R292K neuraminidase mutation via molecular dynamics and free energy calculations J. Chem. Theory Comput. 2008, 4, 1526-1540
-
(2008)
J. Chem. Theory Comput.
, vol.4
, pp. 1526-1540
-
-
Chachra, R.1
Rizzo, R.C.2
-
39
-
-
0037339235
-
Molecular dynamics studies of the wild-type and double mutant HIV-1 integrase complexed with the 5CITEP inhibitor: Mechanism for inhibition and drug resistance
-
Barreca, M. L.; Lee, K. W.; Chimirri, A.; Briggs, J. M. Molecular dynamics studies of the wild-type and double mutant HIV-1 integrase complexed with the 5CITEP inhibitor: mechanism for inhibition and drug resistance Biophys. J. 2003, 84, 1450-1463
-
(2003)
Biophys. J.
, vol.84
, pp. 1450-1463
-
-
Barreca, M.L.1
Lee, K.W.2
Chimirri, A.3
Briggs, J.M.4
-
40
-
-
61449101624
-
Predicting drug resistance of the HIV-1 protease using molecular interaction energy components
-
Hou, T.; Zhang, W.; Wang, J.; Wang, W. Predicting drug resistance of the HIV-1 protease using molecular interaction energy components Proteins: Struct., Funct., Bioinf. 2009, 74, 837-846
-
(2009)
Proteins: Struct., Funct., Bioinf.
, vol.74
, pp. 837-846
-
-
Hou, T.1
Zhang, W.2
Wang, J.3
Wang, W.4
-
41
-
-
84863653124
-
Understanding the effect of drug-resistant mutations of HIV-1 intasome on raltegravir action through molecular modeling study
-
Xue, W. W.; Qi, J.; Yang, Y.; Jin, X. J.; Liu, H. X.; Yao, X. J. Understanding the effect of drug-resistant mutations of HIV-1 intasome on raltegravir action through molecular modeling study Mol. Biosyst. 2012, 8, 2135-2144
-
(2012)
Mol. Biosyst.
, vol.8
, pp. 2135-2144
-
-
Xue, W.W.1
Qi, J.2
Yang, Y.3
Jin, X.J.4
Liu, H.X.5
Yao, X.J.6
-
42
-
-
84355166397
-
Molecular modeling study on the resistance mechanism of HCV NS3/4A serine protease mutants R155K, A156V and D168A to TMC435
-
Xue, W. W.; Pan, D. B.; Yang, Y.; Liu, H. X.; Yao, X. J. Molecular modeling study on the resistance mechanism of HCV NS3/4A serine protease mutants R155K, A156V and D168A to TMC435 Antiviral Res. 2012, 93, 126-137
-
(2012)
Antiviral Res.
, vol.93
, pp. 126-137
-
-
Xue, W.W.1
Pan, D.B.2
Yang, Y.3
Liu, H.X.4
Yao, X.J.5
-
43
-
-
84862832804
-
Exploring the molecular basis of dsRNA recognition by NS1 protein of influenza A virus using molecular dynamics simulation and free energy calculation
-
Pan, D. B.; Sun, H. J.; Shen, Y. L.; Liu, H. X.; Yao, X. J. Exploring the molecular basis of dsRNA recognition by NS1 protein of influenza A virus using molecular dynamics simulation and free energy calculation Antiviral Res. 2011, 92, 424-433
-
(2011)
Antiviral Res.
, vol.92
, pp. 424-433
-
-
Pan, D.B.1
Sun, H.J.2
Shen, Y.L.3
Liu, H.X.4
Yao, X.J.5
-
44
-
-
84861625628
-
Long Time Scale GPU Dynamics Reveal the Mechanism of Drug Resistance of the Dual Mutant I223R/H275Y Neuraminidase from H1N1-2009 Influenza Virus
-
Woods, C. J.; Malaisree, M.; Pattarapongdilok, N.; Sompornpisut, P.; Hannongbua, S.; Mulholland, A. J. Long Time Scale GPU Dynamics Reveal the Mechanism of Drug Resistance of the Dual Mutant I223R/H275Y Neuraminidase from H1N1-2009 Influenza Virus Biochemistry 2012, 51, 4364-4375
-
(2012)
Biochemistry
, vol.51
, pp. 4364-4375
-
-
Woods, C.J.1
Malaisree, M.2
Pattarapongdilok, N.3
Sompornpisut, P.4
Hannongbua, S.5
Mulholland, A.J.6
-
45
-
-
84867792168
-
Exploring the Cause of Oseltamivir Resistance Against Mutant H274Y Neuraminidase by Molecular Simulation Approach
-
Karthick, V.; Shanthi, V.; Rajasekaran, R.; Ramanathan, K. Exploring the Cause of Oseltamivir Resistance Against Mutant H274Y Neuraminidase by Molecular Simulation Approach J. Phys. Chem. B 2012, 1-13
-
(2012)
J. Phys. Chem. B
, pp. 1-13
-
-
Karthick, V.1
Shanthi, V.2
Rajasekaran, R.3
Ramanathan, K.4
-
46
-
-
70350510084
-
Dynamic behavior of avian influenza a virus neuraminidase subtype H5N1 in complex with oseltamivir, zanamivir, peramivir, and their phosphonate analogues
-
Udommaneethanakit, T.; Rungrotmongkol, T.; Bren, U.; Frecer, V.; Stanislav, M. Dynamic behavior of avian influenza a virus neuraminidase subtype H5N1 in complex with oseltamivir, zanamivir, peramivir, and their phosphonate analogues J. Chem. Inf. Model. 2009, 49, 2323-2332
-
(2009)
J. Chem. Inf. Model.
, vol.49
, pp. 2323-2332
-
-
Udommaneethanakit, T.1
Rungrotmongkol, T.2
Bren, U.3
Frecer, V.4
Stanislav, M.5
-
47
-
-
63449087331
-
Computational studies of H5N1 influenza virus resistance to oseltamivir
-
Wang, N. X.; Zheng, J. J. Computational studies of H5N1 influenza virus resistance to oseltamivir Protein Sci. 2009, 18, 707-715
-
(2009)
Protein Sci.
, vol.18
, pp. 707-715
-
-
Wang, N.X.1
Zheng, J.J.2
-
48
-
-
80053300058
-
Study of Tamiflu Sensitivity to Variants of A/H5N1 Virus Using Different Force Fields
-
Li, M. S.; Nguyen, T. T.; Mai, B. K. Study of Tamiflu Sensitivity to Variants of A/H5N1 Virus Using Different Force Fields J. Chem. Inf. Model. 2011, 51, 2266-2276
-
(2011)
J. Chem. Inf. Model.
, vol.51
, pp. 2266-2276
-
-
Li, M.S.1
Nguyen, T.T.2
Mai, B.K.3
-
49
-
-
77958551314
-
Correlation Analyses on Binding Affinity of Sialic Acid Analogues with Influenza Virus Neuraminidase-1 Using ab Initio MO Calculations on Their Complex Structures
-
Hitaoka, S.; Harada, M.; Yoshida, T.; Chuman, H. Correlation Analyses on Binding Affinity of Sialic Acid Analogues with Influenza Virus Neuraminidase-1 Using ab Initio MO Calculations on Their Complex Structures J. Chem. Inf. Model. 2010, 50, 1796-1805
-
(2010)
J. Chem. Inf. Model.
, vol.50
, pp. 1796-1805
-
-
Hitaoka, S.1
Harada, M.2
Yoshida, T.3
Chuman, H.4
-
50
-
-
73349096620
-
Infiltration of water molecules into the oseltamivir-binding site of H274Y neuraminidase mutant causes resistance to oseltamivir
-
Park, J. W.; Jo, W. H. Infiltration of water molecules into the oseltamivir-binding site of H274Y neuraminidase mutant causes resistance to oseltamivir J. Chem. Inf. Model. 2009, 49, 2735-2741
-
(2009)
J. Chem. Inf. Model.
, vol.49
, pp. 2735-2741
-
-
Park, J.W.1
Jo, W.H.2
-
51
-
-
79951524535
-
Molecular prediction of oseltamivir efficiency against probable influenza A (H1N1-2009) mutants: Molecular modeling approach
-
Rungrotmongkol, T.; Malaisree, M.; Nunthaboot, N.; Sompornpisut, P.; Hannongbua, S. Molecular prediction of oseltamivir efficiency against probable influenza A (H1N1-2009) mutants: molecular modeling approach Amino Acids 2010, 39, 393-398
-
(2010)
Amino Acids
, vol.39
, pp. 393-398
-
-
Rungrotmongkol, T.1
Malaisree, M.2
Nunthaboot, N.3
Sompornpisut, P.4
Hannongbua, S.5
-
52
-
-
0036224125
-
Susceptibility of recent Canadian influenza A and B virus isolates to different neuraminidase inhibitors
-
Boivin, G.; Goyette, N. Susceptibility of recent Canadian influenza A and B virus isolates to different neuraminidase inhibitors Antiviral Res. 2002, 54, 143-147
-
(2002)
Antiviral Res.
, vol.54
, pp. 143-147
-
-
Boivin, G.1
Goyette, N.2
-
53
-
-
33748702675
-
Mutations conferring zanamivir resistance in human influenza virus N2 neuraminidases compromise virus fitness and are not stably maintained in vitro
-
Zürcher, T.; Yates, P. J.; Daly, J.; Sahasrabudhe, A.; Walters, M.; Dash, L.; Tisdale, M.; McKimm-Breschkin, J. L. Mutations conferring zanamivir resistance in human influenza virus N2 neuraminidases compromise virus fitness and are not stably maintained in vitro J. Antimicrob. Chemother. 2006, 58, 723-732
-
(2006)
J. Antimicrob. Chemother.
, vol.58
, pp. 723-732
-
-
Zürcher, T.1
Yates, P.J.2
Daly, J.3
Sahasrabudhe, A.4
Walters, M.5
Dash, L.6
Tisdale, M.7
McKimm-Breschkin, J.L.8
-
54
-
-
27644439501
-
Susceptibilities of antiviral-resistant influenza viruses to novel neuraminidase inhibitors
-
Mishin, V. P.; Hayden, F. G.; Gubareva, L. V. Susceptibilities of antiviral-resistant influenza viruses to novel neuraminidase inhibitors Antimicrob. Agents Chemother. 2005, 49, 4515-4520
-
(2005)
Antimicrob. Agents Chemother.
, vol.49
, pp. 4515-4520
-
-
Mishin, V.P.1
Hayden, F.G.2
Gubareva, L.V.3
-
55
-
-
77949720263
-
Molecular anatomy of 2009 influenza virus A (H1N1)
-
Arias, C. F.; Escalera-Zamudio, M.; de los Dolores Soto-Del Río, M.; Georgina Cobián-Güemes, A.; Isa, P.; López, S. Molecular anatomy of 2009 influenza virus A (H1N1) Arch. Med. Res. 2009, 40, 643-654
-
(2009)
Arch. Med. Res.
, vol.40
, pp. 643-654
-
-
Arias, C.F.1
Escalera-Zamudio, M.2
De Los Dolores Soto-Del Río, M.3
Georgina Cobián-Güemes, A.4
Isa, P.5
López, S.6
-
56
-
-
34848893293
-
Reduced sensitivity of influenza A (H5N1) to oseltamivir
-
McKimm-Breschkin, J. L.; Selleck, P. W.; Usman, T. B.; Johnson, M. A. Reduced sensitivity of influenza A (H5N1) to oseltamivir Emerg. Infect. Dis. 2007, 13, 1354
-
(2007)
Emerg. Infect. Dis.
, vol.13
, pp. 1354
-
-
McKimm-Breschkin, J.L.1
Selleck, P.W.2
Usman, T.B.3
Johnson, M.A.4
-
57
-
-
33846057724
-
NCBI reference sequences (RefSeq): A curated non-redundant sequence database of genomes, transcripts and proteins
-
Pruitt, K. D.; Tatusova, T.; Maglott, D. R. NCBI reference sequences (RefSeq): a curated non-redundant sequence database of genomes, transcripts and proteins Nucleic Acids Res. 2007, 35, D61-D65
-
(2007)
Nucleic Acids Res.
, vol.35
-
-
Pruitt, K.D.1
Tatusova, T.2
Maglott, D.R.3
-
58
-
-
84860626102
-
-
Accelrys Inc. San Diego, CA, (accessed Sept. 2012).
-
Discovery Studio 2.5 Guide; Accelrys Inc.: San Diego, CA, 2009. http://www.accelrys.com (accessed Sept. 2012).
-
(2009)
Discovery Studio 2.5 Guide
-
-
-
59
-
-
23444454552
-
The Amber biomolecular simulation programs
-
Case, D. A.; Cheatham, T. E., III; Darden, T.; Gohlke, H.; Luo, R.; Merz, K. M., Jr; Onufriev, A.; Simmerling, C.; Wang, B.; Woods, R. J. The Amber biomolecular simulation programs J. Comput. Chem. 2005, 26, 1668-1688
-
(2005)
J. Comput. Chem.
, vol.26
, pp. 1668-1688
-
-
Case, D.A.1
Darden, T.2
Gohlke, H.3
Luo, R.4
Onufriev, A.5
Simmerling, C.6
Wang, B.7
Woods, R.J.8
-
60
-
-
34547559704
-
PDB2PQR: Expanding and upgrading automated preparation of biomolecular structures for molecular simulations
-
Dolinsky, T. J.; Czodrowski, P.; Li, H.; Nielsen, J. E.; Jensen, J. H.; Klebe, G.; Baker, N. A. PDB2PQR: expanding and upgrading automated preparation of biomolecular structures for molecular simulations Nucleic Acids Res. 2007, 35, W522-W525
-
(2007)
Nucleic Acids Res.
, vol.35
-
-
Dolinsky, T.J.1
Czodrowski, P.2
Li, H.3
Nielsen, J.E.4
Jensen, J.H.5
Klebe, G.6
Baker, N.A.7
-
61
-
-
28644432877
-
Very fast empirical prediction and rationalization of protein pKa values
-
Li, H.; Robertson, A. D.; Jensen, J. H. Very fast empirical prediction and rationalization of protein pKa values Proteins 2005, 61, 704-721
-
(2005)
Proteins
, vol.61
, pp. 704-721
-
-
Li, H.1
Robertson, A.D.2
Jensen, J.H.3
-
62
-
-
0242663237
-
A point-charge force field for molecular mechanics simulations of proteins based on condensed-phase quantum mechanical calculations
-
Duan, Y.; Wu, C.; Chowdhury, S.; Lee, M. C.; Xiong, G.; Zhang, W.; Yang, R.; Cieplak, P.; Luo, R.; Lee, T. A point-charge force field for molecular mechanics simulations of proteins based on condensed-phase quantum mechanical calculations J. Comput. Chem. 2003, 24, 1999-2012
-
(2003)
J. Comput. Chem.
, vol.24
, pp. 1999-2012
-
-
Duan, Y.1
Wu, C.2
Chowdhury, S.3
Lee, M.C.4
Xiong, G.5
Zhang, W.6
Yang, R.7
Cieplak, P.8
Luo, R.9
Lee, T.10
-
63
-
-
2942532422
-
Development and testing of a general amber force field
-
Wang, J.; Wolf, R. M.; Caldwell, J. W.; Kollman, P. A.; Case, D. A. Development and testing of a general amber force field J. Comput. Chem. 2004, 25, 1157-1174
-
(2004)
J. Comput. Chem.
, vol.25
, pp. 1157-1174
-
-
Wang, J.1
Wolf, R.M.2
Caldwell, J.W.3
Kollman, P.A.4
Case, D.A.5
-
64
-
-
0038626673
-
-
revision C. 02; Gaussian: Wallingford, CT.
-
Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A., Jr.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M. Gaussian 03, revision C. 02; Gaussian: Wallingford, CT, 2004.
-
(2004)
Gaussian 03
-
-
Trucks, G.W.1
Schlegel, H.B.2
Scuseria, G.E.3
Robb, M.A.4
Cheeseman, J.R.5
Montgomery Jr., J.A.6
Vreven, T.7
Kudin, K.N.8
Burant, J.C.9
Millam, J.M.10
-
65
-
-
3042524904
-
A well-behaved electrostatic potential based method using charge restraints for deriving atomic charges: The RESP model
-
Bayly, C. I.; Cieplak, P.; Cornell, W.; Kollman, P. A. A well-behaved electrostatic potential based method using charge restraints for deriving atomic charges: the RESP model J. Phys. Chem. 1993, 97, 10269-10280
-
(1993)
J. Phys. Chem.
, vol.97
, pp. 10269-10280
-
-
Bayly, C.I.1
Cieplak, P.2
Cornell, W.3
Kollman, P.A.4
-
66
-
-
0344796204
-
Ion Water Interaction Potentials Derived from Free-Energy Perturbation Simulations
-
Åqvist, J. Ion Water Interaction Potentials Derived from Free-Energy Perturbation Simulations J. Phys. Chem. 1990, 94, 8021-8024
-
(1990)
J. Phys. Chem.
, vol.94
, pp. 8021-8024
-
-
Åqvist, J.1
-
67
-
-
0004016501
-
Comparison of simple potential functions for simulating liquid water
-
Jorgensen, W. L.; Chandrasekhar, J.; Madura, J. D.; Impey, R. W.; Klein, M. L. Comparison of simple potential functions for simulating liquid water J. Chem. Phys. 1983, 79, 926
-
(1983)
J. Chem. Phys.
, vol.79
, pp. 926
-
-
Jorgensen, W.L.1
Chandrasekhar, J.2
Madura, J.D.3
Impey, R.W.4
Klein, M.L.5
-
68
-
-
33750587438
-
Molecular dynamics with coupling to an external bath
-
Berendsen, H. J. C.; Postma, J. P. M.; Van Gunsteren, W. F.; DiNola, A.; Haak, J. R. Molecular dynamics with coupling to an external bath J. Chem. Phys. 1984, 81, 3684
-
(1984)
J. Chem. Phys.
, vol.81
, pp. 3684
-
-
Berendsen, H.J.C.1
Postma, J.P.M.2
Van Gunsteren, W.F.3
Dinola, A.4
Haak, J.R.5
-
69
-
-
33645961739
-
A smooth particle mesh Ewald method
-
Essmann, U.; Perera, L.; Berkowitz, M. L.; Darden, T.; Lee, H.; Pedersen, L. G. A smooth particle mesh Ewald method J. Chem. Phys. 1995, 103, 8577
-
(1995)
J. Chem. Phys.
, vol.103
, pp. 8577
-
-
Essmann, U.1
Perera, L.2
Berkowitz, M.L.3
Darden, T.4
Lee, H.5
Pedersen, L.G.6
-
70
-
-
33646940952
-
Numerical integration of the cartesian equations of motion of a system with constraints: Molecular dynamics of n-alkanes
-
Ryckaert, J. P.; Ciccotti, G.; Berendsen, H. J. C. Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes J. Comput. Phys. 1977, 23, 327-341
-
(1977)
J. Comput. Phys.
, vol.23
, pp. 327-341
-
-
Ryckaert, J.P.1
Ciccotti, G.2
Berendsen, H.J.C.3
-
71
-
-
0027321958
-
Absolute and relative binding free energy calculations of the interaction of biotin and its analogs with streptavidin using molecular dynamics/free energy perturbation approaches
-
Miyamoto, S.; Kollman, P. A. Absolute and relative binding free energy calculations of the interaction of biotin and its analogs with streptavidin using molecular dynamics/free energy perturbation approaches Proteins 1993, 16, 226-245
-
(1993)
Proteins
, vol.16
, pp. 226-245
-
-
Miyamoto, S.1
Kollman, P.A.2
-
72
-
-
33748495575
-
Computational study of the binding affinity and selectivity of the bacterial ammonium transporter AmtB
-
Luzhkov, V. B.; Almlöf, M.; Nervall, M.; Åqvist, J. Computational study of the binding affinity and selectivity of the bacterial ammonium transporter AmtB Biochemistry 2006, 45, 10807-10814
-
(2006)
Biochemistry
, vol.45
, pp. 10807-10814
-
-
Luzhkov, V.B.1
Almlöf, M.2
Nervall, M.3
Åqvist, J.4
-
73
-
-
36849122972
-
High-Temperature Equation of State by a Perturbation Method. I. Nonpolar Gases
-
Zwanzig, R. W. High-Temperature Equation of State by a Perturbation Method. I. Nonpolar Gases J. Chem. Phys. 1954, 22, 1420-1426
-
(1954)
J. Chem. Phys.
, vol.22
, pp. 1420-1426
-
-
Zwanzig, R.W.1
-
74
-
-
47749107217
-
Perspective on Free-Energy Perturbation Calculations for Chemical Equilibria
-
Jorgensen, W. L.; Thomas, L. L. Perspective on Free-Energy Perturbation Calculations for Chemical Equilibria J. Chem. Theory Comput. 2008, 4, 869-876
-
(2008)
J. Chem. Theory Comput.
, vol.4
, pp. 869-876
-
-
Jorgensen, W.L.1
Thomas, L.L.2
-
75
-
-
0037008160
-
Approaches to the description and prediction of the binding affinity of small-molecule ligands to macromolecular receptors
-
Gohlke, H.; Klebe, G. Approaches to the description and prediction of the binding affinity of small-molecule ligands to macromolecular receptors Angew. Chem., Int. Ed. 2002, 41, 2644-2676
-
(2002)
Angew. Chem., Int. Ed.
, vol.41
, pp. 2644-2676
-
-
Gohlke, H.1
Klebe, G.2
-
76
-
-
33646471468
-
Statistical mechanics of fluid mixtures
-
Kirkwood, J. G. Statistical mechanics of fluid mixtures J. Chem. Phys. 1935, 3, 300
-
(1935)
J. Chem. Phys.
, vol.3
, pp. 300
-
-
Kirkwood, J.G.1
-
77
-
-
0032560959
-
Continuum solvent studies of the stability of DNA, RNA, and phosphoramidate-DNA helices
-
Srinivasan, J.; Cheatham, T. E., III; Cieplak, P.; Kollman, P. A.; David, A. Continuum solvent studies of the stability of DNA, RNA, and phosphoramidate-DNA helices J. Am. Chem. Soc. 1998, 120, 9401-9409
-
(1998)
J. Am. Chem. Soc.
, vol.120
, pp. 9401-9409
-
-
Srinivasan, J.1
Cieplak, P.2
Kollman, P.A.3
David, A.4
-
78
-
-
0034521981
-
Calculating structures and free energies of complex molecules: Combining molecular mechanics and continuum models
-
Kollman, P. A.; Massova, I.; Reyes, C.; Kuhn, B.; Huo, S.; Chong, L.; Lee, M.; Lee, T.; Duan, Y.; Wang, W. Calculating structures and free energies of complex molecules: combining molecular mechanics and continuum models Acc. Chem. Res. 2000, 33, 889-897
-
(2000)
Acc. Chem. Res.
, vol.33
, pp. 889-897
-
-
Kollman, P.A.1
Massova, I.2
Reyes, C.3
Kuhn, B.4
Huo, S.5
Chong, L.6
Lee, M.7
Lee, T.8
Duan, Y.9
Wang, W.10
-
79
-
-
33748637571
-
Recent advances in free energy calculations with a combination of molecular mechanics and continuum models
-
Wang, J. M.; Hou, T. J.; Xu, X. J. Recent advances in free energy calculations with a combination of molecular mechanics and continuum models Curr. Comput.-Aided Drug Des. 2006, 2, 287-306
-
(2006)
Curr. Comput.-Aided Drug Des.
, vol.2
, pp. 287-306
-
-
Wang, J.M.1
Hou, T.J.2
Xu, X.J.3
-
80
-
-
84857282935
-
Free Energy Calculations by the Molecular Mechanics Poisson-Boltzmann Surface Area Method
-
Homeyer, N.; Gohlke, H. Free Energy Calculations by the Molecular Mechanics Poisson-Boltzmann Surface Area Method Mol. Inf. 2012, 31, 114-122
-
(2012)
Mol. Inf.
, vol.31
, pp. 114-122
-
-
Homeyer, N.1
Gohlke, H.2
-
81
-
-
79951996670
-
Assessing the performance of the molecular mechanics/Poisson Boltzmann surface area and molecular mechanics/generalized Born surface area methods. II. the accuracy of ranking poses generated from docking
-
Hou, T. J.; Wang, J.; Li, Y. Y.; Wang, W. Assessing the performance of the molecular mechanics/Poisson Boltzmann surface area and molecular mechanics/generalized Born surface area methods. II. The accuracy of ranking poses generated from docking J. Comput. Chem. 2011, 32, 866-877
-
(2011)
J. Comput. Chem.
, vol.32
, pp. 866-877
-
-
Hou, T.J.1
Wang, J.2
Li, Y.Y.3
Wang, W.4
-
82
-
-
79952588669
-
Assessing the performance of the MM/PBSA and MM/GBSA methods. 1. the accuracy of binding free energy calculations based on molecular dynamics simulations
-
Hou, T. J.; Wang, J. M.; Li, Y. Y.; Wang, W. Assessing the performance of the MM/PBSA and MM/GBSA methods. 1. The accuracy of binding free energy calculations based on molecular dynamics simulations J. Chem. Inf. Model. 2011, 51, 69-82
-
(2011)
J. Chem. Inf. Model.
, vol.51
, pp. 69-82
-
-
Hou, T.J.1
Wang, J.M.2
Li, Y.Y.3
Wang, W.4
-
83
-
-
67649518877
-
Binding free energy calculations of N-sulphonyl-glutamic acid inhibitors of MurD ligase
-
Perdih, A.; Bren, U.; Solmajer, T. Binding free energy calculations of N-sulphonyl-glutamic acid inhibitors of MurD ligase J. Mol. Model. 2009, 15, 983-996
-
(2009)
J. Mol. Model.
, vol.15
, pp. 983-996
-
-
Perdih, A.1
Bren, U.2
Solmajer, T.3
-
84
-
-
0026596911
-
Calculations of antibody-antigen interactions: Microscopic and semi-microscopic evaluation of the free energies of binding of phosphorylcholine analogs to McPC603
-
Lee, F. S.; Chu, Z. T.; Bolger, M. B.; Warshel, A. Calculations of antibody-antigen interactions: microscopic and semi-microscopic evaluation of the free energies of binding of phosphorylcholine analogs to McPC603 Protein Eng. 1992, 5, 215-228
-
(1992)
Protein Eng.
, vol.5
, pp. 215-228
-
-
Lee, F.S.1
Chu, Z.T.2
Bolger, M.B.3
Warshel, A.4
-
85
-
-
77749279875
-
DNA duplex stability: The role of preorganized electrostatics
-
Bren, U.; Lah, J.; Bren, M.; Martinek, V.; Florian, J. DNA duplex stability: the role of preorganized electrostatics J. Phys. Chem. B 2010, 114, 2876-2885
-
(2010)
J. Phys. Chem. B
, vol.114
, pp. 2876-2885
-
-
Bren, U.1
Lah, J.2
Bren, M.3
Martinek, V.4
Florian, J.5
-
86
-
-
0035822178
-
Binding affinities for a series of selective inhibitors of gelatinase-A using molecular dynamics with a linear interaction energy approach
-
Hou, T. J.; Zhang, W.; Xu, X. J. Binding affinities for a series of selective inhibitors of gelatinase-A using molecular dynamics with a linear interaction energy approach J. Phys. Chem. B 2001, 105, 5304-5315
-
(2001)
J. Phys. Chem. B
, vol.105
, pp. 5304-5315
-
-
Hou, T.J.1
Zhang, W.2
Xu, X.J.3
-
87
-
-
1842611470
-
Molecular dynamics and free energy analysis of neuraminidase-ligand interactions
-
Bonnet, P.; Bryce, R. A. Molecular dynamics and free energy analysis of neuraminidase-ligand interactions Protein Sci. 2004, 13, 946-957
-
(2004)
Protein Sci.
, vol.13
, pp. 946-957
-
-
Bonnet, P.1
Bryce, R.A.2
-
88
-
-
0036771626
-
Accelerated Poisson-Boltzmann calculations for static and dynamic systems
-
Luo, R.; David, L.; Gilson, M. K. Accelerated Poisson-Boltzmann calculations for static and dynamic systems J. Comput. Chem. 2002, 23, 1244-1253
-
(2002)
J. Comput. Chem.
, vol.23
, pp. 1244-1253
-
-
Luo, R.1
David, L.2
Gilson, M.K.3
-
89
-
-
0028940702
-
Structures of aromatic inhibitors of influenza virus neuraminidase
-
Jedrzejas, M. J.; Singh, S.; Brouillette, W. J.; Laver, W. G.; Air, G. M.; Luo, M. Structures of aromatic inhibitors of influenza virus neuraminidase Biochemistry 1995, 34, 3144-3151
-
(1995)
Biochemistry
, vol.34
, pp. 3144-3151
-
-
Jedrzejas, M.J.1
Singh, S.2
Brouillette, W.J.3
Laver, W.G.4
Air, G.M.5
Luo, M.6
-
90
-
-
0030044141
-
A study of the active site of influenza virus sialidase: An approach to the rational design of novel anti-influenza drugs
-
von Itzstein, M.; Dyason, J. C.; Oliver, S. W.; White, H. F.; Wu, W. Y.; Kok, G. B.; Pegg, M. S. A study of the active site of influenza virus sialidase: an approach to the rational design of novel anti-influenza drugs J. Med. Chem. 1996, 39, 388-391
-
(1996)
J. Med. Chem.
, vol.39
, pp. 388-391
-
-
Von Itzstein, M.1
Dyason, J.C.2
Oliver, S.W.3
White, H.F.4
Wu, W.Y.5
Kok, G.B.6
Pegg, M.S.7
-
91
-
-
0035083950
-
Analysis of inhibitor binding in influenza virus neuraminidase
-
Smith, B. J.; Colman, P. M.; Von Itzstein, M.; Danylec, B.; Varghese, J. N. Analysis of inhibitor binding in influenza virus neuraminidase Protein Sci. 2001, 10, 689-696
-
(2001)
Protein Sci.
, vol.10
, pp. 689-696
-
-
Smith, B.J.1
Colman, P.M.2
Von Itzstein, M.3
Danylec, B.4
Varghese, J.N.5
-
92
-
-
33746508990
-
Decomposition of the solvation free energies of deoxyribonucleoside triphosphates using the free energy perturbation method
-
Bren, U.; Martínek, V.; Florián, J. Decomposition of the solvation free energies of deoxyribonucleoside triphosphates using the free energy perturbation method J. Phys. Chem. B 2006, 110, 12782-12788
-
(2006)
J. Phys. Chem. B
, vol.110
, pp. 12782-12788
-
-
Bren, U.1
Martínek, V.2
Florián, J.3
-
93
-
-
33947495228
-
Do all pieces make a whole? Thiele cumulants and the free energy decomposition
-
Bren, M.; Florián, J.; Mavri, J.; Bren, U. Do all pieces make a whole? Thiele cumulants and the free energy decomposition Theor. Chem. Acc. 2007, 117, 535-540
-
(2007)
Theor. Chem. Acc.
, vol.117
, pp. 535-540
-
-
Bren, M.1
Florián, J.2
Mavri, J.3
Bren, U.4
-
94
-
-
84860635411
-
Characterization of Domain-peptide Interaction Interface: Prediction of SH3 Domain-Mediated Protein-protein Interaction Network in Yeast by Generic Structure-Based Models
-
Hou, T.; Li, N.; Li, Y.; Wang, W. Characterization of Domain-peptide Interaction Interface: Prediction of SH3 Domain-Mediated Protein-protein Interaction Network in Yeast by Generic Structure-Based Models J. Proteome Res. 2012, 11, 2982
-
(2012)
J. Proteome Res.
, vol.11
, pp. 2982
-
-
Hou, T.1
Li, N.2
Li, Y.3
Wang, W.4
-
95
-
-
0043245780
-
Insights into protein-protein binding by binding free energy calculation and free energy decomposition for the Ras-Raf and Ras-RalGDS complexes
-
Gohlke, H.; Kiel, C.; Case, D. A. Insights into protein-protein binding by binding free energy calculation and free energy decomposition for the Ras-Raf and Ras-RalGDS complexes J. Mol. Biol. 2003, 330, 891-913
-
(2003)
J. Mol. Biol.
, vol.330
, pp. 891-913
-
-
Gohlke, H.1
Kiel, C.2
Case, D.A.3
-
96
-
-
39049111013
-
Characterization of domain-peptide interaction interface: A case study on the amphiphysin-1 SH3 domain
-
Hou, T.; Zhang, W.; Case, D. A.; Wang, W. Characterization of domain-peptide interaction interface: a case study on the amphiphysin-1 SH3 domain J. Mol. Biol. 2008, 376, 1201-1214
-
(2008)
J. Mol. Biol.
, vol.376
, pp. 1201-1214
-
-
Hou, T.1
Zhang, W.2
Case, D.A.3
Wang, W.4
-
97
-
-
66149146342
-
Characterization of Domain-Peptide Interaction Interface
-
Hou, T.; Xu, Z.; Zhang, W.; McLaughlin, W. A.; Case, D. A.; Xu, Y.; Wang, W. Characterization of Domain-Peptide Interaction Interface Mol. Cell. Proteomics 2009, 8, 639-649
-
(2009)
Mol. Cell. Proteomics
, vol.8
, pp. 639-649
-
-
Hou, T.1
Xu, Z.2
Zhang, W.3
McLaughlin, W.A.4
Case, D.A.5
Xu, Y.6
Wang, W.7
-
98
-
-
79959405623
-
Prediction of peptides binding to the PKA RII alpha subunit using a hierarchical strategy
-
Hou, T. J.; Li, Y. Y.; Wang, W. Prediction of peptides binding to the PKA RII alpha subunit using a hierarchical strategy Bioinformatics 2011, 27, 1814-1821
-
(2011)
Bioinformatics
, vol.27
, pp. 1814-1821
-
-
Hou, T.J.1
Li, Y.Y.2
Wang, W.3
-
99
-
-
20644449471
-
Modification of the generalized Born model suitable for macromolecules
-
Onufriev, A.; Bashford, D.; David, A. Modification of the generalized Born model suitable for macromolecules J. Phys. Chem. B 2000, 104, 3712-3720
-
(2000)
J. Phys. Chem. B
, vol.104
, pp. 3712-3720
-
-
Onufriev, A.1
Bashford, D.2
David, A.3
-
100
-
-
0020633096
-
Structure of the catalytic and antigenic sites in influenza virus neuraminidase
-
Colman, P. M.; Varghese, J. N.; Laver, W. G. Structure of the catalytic and antigenic sites in influenza virus neuraminidase Nature 1983, 303, 41-44
-
(1983)
Nature
, vol.303
, pp. 41-44
-
-
Colman, P.M.1
Varghese, J.N.2
Laver, W.G.3
-
101
-
-
33748437791
-
The structure of H5N1 avian influenza neuraminidase suggests new opportunities for drug design
-
Russell, R. J.; Haire, L. F.; Stevens, D. J.; Collins, P. J.; Lin, Y. P.; Blackburn, G. M.; Hay, A. J.; Gamblin, S. J.; Skehel, J. J. The structure of H5N1 avian influenza neuraminidase suggests new opportunities for drug design Nature 2006, 443, 45-49
-
(2006)
Nature
, vol.443
, pp. 45-49
-
-
Russell, R.J.1
Haire, L.F.2
Stevens, D.J.3
Collins, P.J.4
Lin, Y.P.5
Blackburn, G.M.6
Hay, A.J.7
Gamblin, S.J.8
Skehel, J.J.9
-
102
-
-
78049425866
-
Molecular dynamics simulations suggest that electrostatic funnel directs binding of Tamiflu to influenza N1 neuraminidases
-
Le, L.; Lee, E. H.; Hardy, D. J.; Truong, T. N.; Schulten, K. Molecular dynamics simulations suggest that electrostatic funnel directs binding of Tamiflu to influenza N1 neuraminidases Plos Comput. Biol. 2010, 6, e1000939
-
(2010)
Plos Comput. Biol.
, vol.6
, pp. 1000939
-
-
Le, L.1
Lee, E.H.2
Hardy, D.J.3
Truong, T.N.4
Schulten, K.5
-
103
-
-
29144433925
-
Oseltamivir resistance-disabling our influenza defenses
-
Moscona, A. Oseltamivir resistance-disabling our influenza defenses N. Engl. J. Med. 2005, 353, 2633-2636
-
(2005)
N. Engl. J. Med.
, vol.353
, pp. 2633-2636
-
-
Moscona, A.1
-
104
-
-
67349211850
-
Susceptibility of antiviral drugs against 2009 influenza A (H1N1) virus
-
Rungrotmongkol, T.; Intharathep, P.; Malaisree, M.; Nunthaboot, N.; Kaiyawet, N.; Sompornpisut, P.; Payungporn, S.; Poovorawan, Y.; Hannongbua, S. Susceptibility of antiviral drugs against 2009 influenza A (H1N1) virus Biochem. Biophys. Res. Commun. 2009, 385, 390-394
-
(2009)
Biochem. Biophys. Res. Commun.
, vol.385
, pp. 390-394
-
-
Rungrotmongkol, T.1
Intharathep, P.2
Malaisree, M.3
Nunthaboot, N.4
Kaiyawet, N.5
Sompornpisut, P.6
Payungporn, S.7
Poovorawan, Y.8
Hannongbua, S.9
-
105
-
-
79851471047
-
Generation and Characterization of Recombinant Pandemic Influenza A(H1N1) Viruses Resistant to Neuraminidase Inhibitors
-
Pizzorno, A.; Bouhy, X.; Abed, Y.; Boivin, G. Generation and Characterization of Recombinant Pandemic Influenza A(H1N1) Viruses Resistant to Neuraminidase Inhibitors J. Infect. Dis. 2011, 203, 25-31
-
(2011)
J. Infect. Dis.
, vol.203
, pp. 25-31
-
-
Pizzorno, A.1
Bouhy, X.2
Abed, Y.3
Boivin, G.4
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