-
1
-
-
73549103358
-
The development of antiretroviral therapy and its impact on the HIV-1/AIDS pandemic
-
Broder S. (2010) The development of antiretroviral therapy and its impact on the HIV-1/AIDS pandemic. Antiviral Res;85:1-18.
-
(2010)
Antiviral Res
, vol.85
, pp. 1-18
-
-
Broder, S.1
-
2
-
-
58149133507
-
Structure and function of HIV-1 reverse transcriptase: molecular mechanisms of polymerization and inhibition
-
Sarafianos S.G., Marchand B., Das K., Himmel D.M., Parniak M.A., Hughes S.H., Arnold E. (2009) Structure and function of HIV-1 reverse transcriptase: molecular mechanisms of polymerization and inhibition. J Mol Biol;385:693-713.
-
(2009)
J Mol Biol
, vol.385
, pp. 693-713
-
-
Sarafianos, S.G.1
Marchand, B.2
Das, K.3
Himmel, D.M.4
Parniak, M.A.5
Hughes, S.H.6
Arnold, E.7
-
3
-
-
34547674530
-
Development of therapeutics for AIDS: structure-based molecular targeting
-
Maeda K., Mitsuya H. (2007) Development of therapeutics for AIDS: structure-based molecular targeting. Tuberculosis (Edinb);87(Suppl 1):S31-S34.
-
(2007)
Tuberculosis (Edinb)
, vol.87
, Issue.SUPPL. 1
-
-
Maeda, K.1
Mitsuya, H.2
-
4
-
-
73549115378
-
Non-nucleoside reverse transcriptase inhibitors (NNRTIs), their discovery, development, and use in the treatment of HIV-1 infection: a review of the last 20years (1989-2009)
-
de Bethune M.P. (2009) Non-nucleoside reverse transcriptase inhibitors (NNRTIs), their discovery, development, and use in the treatment of HIV-1 infection: a review of the last 20years (1989-2009). Antiviral Res;85:75-90.
-
(2009)
Antiviral Res
, vol.85
, pp. 75-90
-
-
de Bethune, M.P.1
-
5
-
-
77950255107
-
Resistance profile of the new nucleoside reverse transcriptase inhibitor apricitabine
-
Cahn P., Wainberg M.A. (2010) Resistance profile of the new nucleoside reverse transcriptase inhibitor apricitabine. J Antimicrob Chemother;65:213-217.
-
(2010)
J Antimicrob Chemother
, vol.65
, pp. 213-217
-
-
Cahn, P.1
Wainberg, M.A.2
-
6
-
-
59749106127
-
Novel nucleotide human immunodeficiency virus reverse transcriptase inhibitor GS-9148 with a low nephrotoxic potential: characterization of renal transport and accumulation
-
Cihlar T., Laflamme G., Fisher R., Carey A.C., Vela J.E., Mackman R., Ray A.S. (2009) Novel nucleotide human immunodeficiency virus reverse transcriptase inhibitor GS-9148 with a low nephrotoxic potential: characterization of renal transport and accumulation. Antimicrob Agents Chemother;53:150-156.
-
(2009)
Antimicrob Agents Chemother
, vol.53
, pp. 150-156
-
-
Cihlar, T.1
Laflamme, G.2
Fisher, R.3
Carey, A.C.4
Vela, J.E.5
Mackman, R.6
Ray, A.S.7
-
7
-
-
73549088038
-
Nucleoside and nucleotide HIV reverse transcriptase inhibitors: 25years after zidovudine
-
Cihlar T., Ray A.S. (2010) Nucleoside and nucleotide HIV reverse transcriptase inhibitors: 25years after zidovudine. Antiviral Res;85:39-58.
-
(2010)
Antiviral Res
, vol.85
, pp. 39-58
-
-
Cihlar, T.1
Ray, A.S.2
-
8
-
-
70949096800
-
Biaryl ethers as novel non-nucleoside reverse transcriptase inhibitors with improved potency against key mutant viruses
-
Su D.S., Lim J.J., Tinney E., Wan B.L., Young M.B., Anderson K.D., Rudd D. et al. (2009) Biaryl ethers as novel non-nucleoside reverse transcriptase inhibitors with improved potency against key mutant viruses. J Med Chem;52:7163-7169.
-
(2009)
J Med Chem
, vol.52
, pp. 7163-7169
-
-
Su, D.S.1
Lim, J.J.2
Tinney, E.3
Wan, B.L.4
Young, M.B.5
Anderson, K.D.6
Rudd, D.7
-
9
-
-
61349101408
-
Novel modifications in the series of O-(2-phthalimidoethyl)-N-substituted thiocarbamates and their ring-opened congeners as non-nucleoside HIV-1 reverse transcriptase inhibitors
-
Spallarossa A., Cesarini S., Ranise A., Bruno O., Schenone S., La Colla P., Collu G., Sanna G., Secci B., Loddo R. (2009) Novel modifications in the series of O-(2-phthalimidoethyl)-N-substituted thiocarbamates and their ring-opened congeners as non-nucleoside HIV-1 reverse transcriptase inhibitors. Eur J Med Chem;44:1650-1663.
-
(2009)
Eur J Med Chem
, vol.44
, pp. 1650-1663
-
-
Spallarossa, A.1
Cesarini, S.2
Ranise, A.3
Bruno, O.4
Schenone, S.5
La Colla, P.6
Collu, G.7
Sanna, G.8
Secci, B.9
Loddo, R.10
-
10
-
-
64549155260
-
Indolylarylsulfones bearing natural and unnatural amino acids. Discovery of potent inhibitors of HIV-1 non-nucleoside wild type and resistant mutant strains reverse transcriptase and coxsackie B4 virus
-
Piscitelli F., Coluccia A., Brancale A., La Regina G., Sansone A., Giordano C., Balzarini J., Maga G., Zanoli S., Samuele A., Cirilli R., La Torre F., Lavecchia A., Novellino E., Silvestri R. (2009) Indolylarylsulfones bearing natural and unnatural amino acids. Discovery of potent inhibitors of HIV-1 non-nucleoside wild type and resistant mutant strains reverse transcriptase and coxsackie B4 virus. J Med Chem;52:1922-1934.
-
(2009)
J Med Chem
, vol.52
, pp. 1922-1934
-
-
Piscitelli, F.1
Coluccia, A.2
Brancale, A.3
La Regina, G.4
Sansone, A.5
Giordano, C.6
Balzarini, J.7
Maga, G.8
Zanoli, S.9
Samuele, A.10
Cirilli, R.11
La Torre, F.12
Lavecchia, A.13
Novellino, E.14
Silvestri, R.15
-
11
-
-
66249117011
-
Discovery of wild-type and Y181C mutant non-nucleoside HIV-1 reverse transcriptase inhibitors using virtual screening with multiple protein structures
-
Nichols S.E., Domaoal R.A., Thakur V.V., Tirado-Rives J., Anderson K.S., Jorgensen W.L. (2009) Discovery of wild-type and Y181C mutant non-nucleoside HIV-1 reverse transcriptase inhibitors using virtual screening with multiple protein structures. J Chem Inf Model;49:1272-1279.
-
(2009)
J Chem Inf Model
, vol.49
, pp. 1272-1279
-
-
Nichols, S.E.1
Domaoal, R.A.2
Thakur, V.V.3
Tirado-Rives, J.4
Anderson, K.S.5
Jorgensen, W.L.6
-
12
-
-
67549128954
-
New pyridinone derivatives as potent HIV-1 nonnucleoside reverse transcriptase inhibitors
-
Le Van K., Cauvin C., de Walque S., Georges B., Boland S., Martinelli V., Demonte D., Durant F., Hevesi L., Van Lint C. (2009) New pyridinone derivatives as potent HIV-1 nonnucleoside reverse transcriptase inhibitors. J Med Chem;52:3636-3643.
-
(2009)
J Med Chem
, vol.52
, pp. 3636-3643
-
-
Le Van, K.1
Cauvin, C.2
de Walque, S.3
Georges, B.4
Boland, S.5
Martinelli, V.6
Demonte, D.7
Durant, F.8
Hevesi, L.9
Van Lint, C.10
-
13
-
-
64349086788
-
Novel indazole non-nucleoside reverse transcriptase inhibitors using molecular hybridization based on crystallographic overlays
-
Jones L.H., Allan G., Barba O., Burt C., Corbau R., Dupont T., Knochel T. et al. (2009) Novel indazole non-nucleoside reverse transcriptase inhibitors using molecular hybridization based on crystallographic overlays. J Med Chem;52:1219-1223.
-
(2009)
J Med Chem
, vol.52
, pp. 1219-1223
-
-
Jones, L.H.1
Allan, G.2
Barba, O.3
Burt, C.4
Corbau, R.5
Dupont, T.6
Knochel, T.7
-
14
-
-
54549125887
-
Discovery of 3-{5-[(6-amino-1H-pyrazolo[3,4-b]pyridine-3-yl)methoxy]-2-chlorophenoxy}-5 -chlorobenzonitrile (MK-4965): a potent, orally bioavailable HIV-1 non-nucleoside reverse transcriptase inhibitor with improved potency against key mutant viruses
-
Tucker T.J., Sisko J.T., Tynebor R.M., Williams T.M., Felock P.J., Flynn J.A., Lai M.T. et al. (2008) Discovery of 3-{5-[(6-amino-1H-pyrazolo[3, 4-b]pyridine-3-yl)methoxy]-2-chlorophenoxy}-5 -chlorobenzonitrile (MK-4965): a potent, orally bioavailable HIV-1 non-nucleoside reverse transcriptase inhibitor with improved potency against key mutant viruses. J Med Chem;51:6503-6511.
-
(2008)
J Med Chem
, vol.51
, pp. 6503-6511
-
-
Tucker, T.J.1
Sisko, J.T.2
Tynebor, R.M.3
Williams, T.M.4
Felock, P.J.5
Flynn, J.A.6
Lai, M.T.7
-
15
-
-
50249149488
-
Structural basis for the improved drug resistance profile of new generation benzophenone non-nucleoside HIV-1 reverse transcriptase inhibitors
-
Ren J., Chamberlain P.P., Stamp A., Short S.A., Weaver K.L., Romines K.R., Hazen R., Freeman A., Ferris R.G., Andrews C.W., Boone L., Chan J.H., Stammers D.K. (2008) Structural basis for the improved drug resistance profile of new generation benzophenone non-nucleoside HIV-1 reverse transcriptase inhibitors. J Med Chem;51:5000-5008.
-
(2008)
J Med Chem
, vol.51
, pp. 5000-5008
-
-
Ren, J.1
Chamberlain, P.P.2
Stamp, A.3
Short, S.A.4
Weaver, K.L.5
Romines, K.R.6
Hazen, R.7
Freeman, A.8
Ferris, R.G.9
Andrews, C.W.10
Boone, L.11
Chan, J.H.12
Stammers, D.K.13
-
16
-
-
40349091258
-
High-resolution structures of HIV-1 reverse transcriptase/TMC278 complexes: strategic flexibility explains potency against resistance mutations
-
Das K., Bauman J.D., Clark A.D. Jr, Frenkel Y.V., Lewi P.J., Shatkin A.J., Hughes S.H., Arnold E. (2008) High-resolution structures of HIV-1 reverse transcriptase/TMC278 complexes: strategic flexibility explains potency against resistance mutations. Proc Natl Acad Sci U S A;105:1466-1471.
-
(2008)
Proc Natl Acad Sci U S A
, vol.105
, pp. 1466-1471
-
-
Das, K.1
Bauman, J.D.2
Clark Jr, A.D.3
Frenkel, Y.V.4
Lewi, P.J.5
Shatkin, A.J.6
Hughes, S.H.7
Arnold, E.8
-
17
-
-
0242363266
-
Mitochondrial toxicity of NRTI antiviral drugs: an integrated cellular perspective
-
Lewis W., Day B.J., Copeland W.C. (2003) Mitochondrial toxicity of NRTI antiviral drugs: an integrated cellular perspective. Nat Rev Drug Discov;2:812-822.
-
(2003)
Nat Rev Drug Discov
, vol.2
, pp. 812-822
-
-
Lewis, W.1
Day, B.J.2
Copeland, W.C.3
-
18
-
-
17944374798
-
Evolution of anti-HIV drug candidates. Part 3: diarylpyrimidine (DAPY) analogues
-
Ludovici D.W., De Corte B.L., Kukla M.J., Ye H., Ho C.Y., Lichtenstein M.A., Kavash R.W. et al. (2001) Evolution of anti-HIV drug candidates. Part 3: diarylpyrimidine (DAPY) analogues. Bioorg Med Chem Lett;11:2235-2239.
-
(2001)
Bioorg Med Chem Lett
, vol.11
, pp. 2235-2239
-
-
Ludovici, D.W.1
De Corte, B.L.2
Kukla, M.J.3
Ye, H.4
Ho, C.Y.5
Lichtenstein, M.A.6
Kavash, R.W.7
-
19
-
-
70049100021
-
HIV-1 resistance to first- and second-generation non-nucleoside reverse transcriptase inhibitors
-
Ghosn J., Chaix M.L., Delaugerre C. (2009) HIV-1 resistance to first- and second-generation non-nucleoside reverse transcriptase inhibitors. AIDS Rev;11:165-173.
-
(2009)
AIDS Rev
, vol.11
, pp. 165-173
-
-
Ghosn, J.1
Chaix, M.L.2
Delaugerre, C.3
-
20
-
-
34250789334
-
Synthesis, anti-HIV activity, and resistance profile of thymidine phosphonomethoxy nucleosides and their bis-isopropyloxymethylcarbonyl (bisPOC) prodrugs
-
Mackman R.L., Zhang L., Prasad V., Boojamra C.G., Douglas J., Grant D., Hui H., Kim C.U., Laflamme G., Parrish J., Stoycheva A.D., Swaminathan S., Wang K., Cihlar T. (2007) Synthesis, anti-HIV activity, and resistance profile of thymidine phosphonomethoxy nucleosides and their bis-isopropyloxymethylcarbonyl (bisPOC) prodrugs. Bioorg Med Chem;15:5519-5528.
-
(2007)
Bioorg Med Chem
, vol.15
, pp. 5519-5528
-
-
Mackman, R.L.1
Zhang, L.2
Prasad, V.3
Boojamra, C.G.4
Douglas, J.5
Grant, D.6
Hui, H.7
Kim, C.U.8
Laflamme, G.9
Parrish, J.10
Stoycheva, A.D.11
Swaminathan, S.12
Wang, K.13
Cihlar, T.14
-
21
-
-
57749174350
-
Mechanism of coupled folding and binding in the siRNA-PAZ complex
-
Chen H.F. (2008) Mechanism of coupled folding and binding in the siRNA-PAZ complex. J Chem Theory Comput;4:1360-1368.
-
(2008)
J Chem Theory Comput
, vol.4
, pp. 1360-1368
-
-
Chen, H.F.1
-
22
-
-
1442355578
-
HIV drug resistance
-
Clavel F., Hance A.J. (2004) HIV drug resistance. N Engl J Med;350:1023-1035.
-
(2004)
N Engl J Med
, vol.350
, pp. 1023-1035
-
-
Clavel, F.1
Hance, A.J.2
-
23
-
-
0041886575
-
Activity predictions for efavirenz analogues with the K103N mutant of HIV reverse transcriptase
-
Udier-Blagovic M., Watkins E.K., Tirado-Rives J., Jorgensen W.L. (2003) Activity predictions for efavirenz analogues with the K103N mutant of HIV reverse transcriptase. Bioorg Med Chem Lett;13:3337-3340.
-
(2003)
Bioorg Med Chem Lett
, vol.13
, pp. 3337-3340
-
-
Udier-Blagovic, M.1
Watkins, E.K.2
Tirado-Rives, J.3
Jorgensen, W.L.4
-
24
-
-
54249115423
-
Revealing interaction mode between HIV-1 reverse transcriptase and diaryltriazine analog inhibitor
-
Li Z., Han J., Chen H.F. (2008) Revealing interaction mode between HIV-1 reverse transcriptase and diaryltriazine analog inhibitor. Chem Biol Drug Des;72:350-359.
-
(2008)
Chem Biol Drug Des
, vol.72
, pp. 350-359
-
-
Li, Z.1
Han, J.2
Chen, H.F.3
-
25
-
-
78650161047
-
Drug resistant mechanism of diaryltriazine analog inhibitors of HIV-1 reverse transcriptase using molecular dynamics simulation and 3D-QSAR
-
Li Z., Zhang H., Li Y., Zhang J., Chen H.-F. (2011) Drug resistant mechanism of diaryltriazine analog inhibitors of HIV-1 reverse transcriptase using molecular dynamics simulation and 3D-QSAR. Chem Biol Drug Des;77:63-74.
-
(2011)
Chem Biol Drug Des
, vol.77
, pp. 63-74
-
-
Li, Z.1
Zhang, H.2
Li, Y.3
Zhang, J.4
Chen, H.-F.5
-
26
-
-
0023687234
-
Rapid and automated tetrazolium-based colorimetric assay for the detection of anti-HIV compounds
-
Pauwels R., Balzarini J., Baba M., Snoeck R., Schols D., Herdewijn P., Desmyter J., De Clercq E. (1988) Rapid and automated tetrazolium-based colorimetric assay for the detection of anti-HIV compounds. J Virol Methods;20:309-321.
-
(1988)
J Virol Methods
, vol.20
, pp. 309-321
-
-
Pauwels, R.1
Balzarini, J.2
Baba, M.3
Snoeck, R.4
Schols, D.5
Herdewijn, P.6
Desmyter, J.7
De Clercq, E.8
-
27
-
-
2342620790
-
Roles of conformational and positional adaptability in structure-based design of TMC125-R165335 (etravirine) and related non-nucleoside reverse transcriptase inhibitors that are highly potent and effective against wild-type and drug-resistant HIV-1 variants
-
Das K., Clark A.D., Lewi P.J., Heeres J., de Jonge M.R., Koymans L.M.H., Vinkers H.M. et al. (2004) Roles of conformational and positional adaptability in structure-based design of TMC125-R165335 (etravirine) and related non-nucleoside reverse transcriptase inhibitors that are highly potent and effective against wild-type and drug-resistant HIV-1 variants. J Med Chem;47:2550-2560.
-
(2004)
J Med Chem
, vol.47
, pp. 2550-2560
-
-
Das, K.1
Clark, A.D.2
Lewi, P.J.3
Heeres, J.4
de Jonge, M.R.5
Koymans, L.M.H.6
Vinkers, H.M.7
-
28
-
-
0842289678
-
Crystal structures of HIV-1 reverse transcriptases mutated at Codons 100, 106 and 108 and mechanisms of resistance to non-nucleoside inhibitors
-
Ren J., Nichols C.E., Chamberlain P.P., Weaver K.L., Short S.A., Stammers D.K. (2004) Crystal structures of HIV-1 reverse transcriptases mutated at Codons 100, 106 and 108 and mechanisms of resistance to non-nucleoside inhibitors. J Mol Biol;336:569-578.
-
(2004)
J Mol Biol
, vol.336
, pp. 569-578
-
-
Ren, J.1
Nichols, C.E.2
Chamberlain, P.P.3
Weaver, K.L.4
Short, S.A.5
Stammers, D.K.6
-
29
-
-
0036229823
-
Structural basis for the inhibitory efficacy of efavirenz (DMP-266), MSC194 and PNU142721 towards the HIV-1 RT K103N mutant
-
Lindberg J., Sigurdsson S., Lowgren S., Andersson H.O., Sahlberg C., Noreen R., Fridborg K., Zhang H., Unge T. (2002) Structural basis for the inhibitory efficacy of efavirenz (DMP-266), MSC194 and PNU142721 towards the HIV-1 RT K103N mutant. Eur J Biochem;269:1670-1677.
-
(2002)
Eur J Biochem
, vol.269
, pp. 1670-1677
-
-
Lindberg, J.1
Sigurdsson, S.2
Lowgren, S.3
Andersson, H.O.4
Sahlberg, C.5
Noreen, R.6
Fridborg, K.7
Zhang, H.8
Unge, T.9
-
30
-
-
0035965124
-
Structural mechanisms of drug resistance for mutations at codons 181 and 188 in HIV-1 reverse transcriptase and the improved resilience of second generation non-nucleoside inhibitors
-
Ren J., Nichols C., Bird L., Chamberlain P., Weaver K., Short S., Stuart D.I., Stammers D.K. (2001) Structural mechanisms of drug resistance for mutations at codons 181 and 188 in HIV-1 reverse transcriptase and the improved resilience of second generation non-nucleoside inhibitors. J Mol Biol;312:795-805.
-
(2001)
J Mol Biol
, vol.312
, pp. 795-805
-
-
Ren, J.1
Nichols, C.2
Bird, L.3
Chamberlain, P.4
Weaver, K.5
Short, S.6
Stuart, D.I.7
Stammers, D.K.8
-
31
-
-
13144282707
-
Structures of Tyr188Leu mutant and wild-type HIV-1 reverse transcriptase complexed with the non-nucleoside inhibitor HBY 097: inhibitor flexibility is a useful design feature for reducing drug resistance
-
Hsiou Y., Das K.Y., Ding J.P., Clark A.D., Kleim J.P., Rosner M., Winkler I., Riess G., Hughes S.H., Arnold E. (1998) Structures of Tyr188Leu mutant and wild-type HIV-1 reverse transcriptase complexed with the non-nucleoside inhibitor HBY 097: inhibitor flexibility is a useful design feature for reducing drug resistance. J Mol Biol;284:313-323.
-
(1998)
J Mol Biol
, vol.284
, pp. 313-323
-
-
Hsiou, Y.1
Das, K.Y.2
Ding, J.P.3
Clark, A.D.4
Kleim, J.P.5
Rosner, M.6
Winkler, I.7
Riess, G.8
Hughes, S.H.9
Arnold, E.10
-
32
-
-
84988115618
-
Validation of the general purpose tripos 5.2 force field
-
Clark M., Cramer R.D. III, Opdenbosch N.V. (1989) Validation of the general purpose tripos 5.2 force field. J Comput Chem;10:982-1012.
-
(1989)
J Comput Chem
, vol.10
, pp. 982-1012
-
-
Clark, M.1
Cramer III, R.D.2
Opdenbosch, N.V.3
-
33
-
-
11644261806
-
Automated docking using a Lamarckian genetic algorithm and an empirical binding free energy function
-
Morris G.M., Goodsell D.S., Halliday R.S., Huey R., Hart W.E., Belew R.K., Olson A.J. (1998) Automated docking using a Lamarckian genetic algorithm and an empirical binding free energy function. J Comput Chem;19:1639-1662.
-
(1998)
J Comput Chem
, vol.19
, pp. 1639-1662
-
-
Morris, G.M.1
Goodsell, D.S.2
Halliday, R.S.3
Huey, R.4
Hart, W.E.5
Belew, R.K.6
Olson, A.J.7
-
34
-
-
0023751431
-
Comparative molecular field analysis (CoMFA) 1. Effect of shape on binding of steroids to carrier proteins
-
Cramer R.D. III, Patterson D.E., Bunce J.D. (1988) Comparative molecular field analysis (CoMFA) 1. Effect of shape on binding of steroids to carrier proteins. J Am Chem Soc;110:5959-5967.
-
(1988)
J Am Chem Soc
, vol.110
, pp. 5959-5967
-
-
Cramer III, R.D.1
Patterson, D.E.2
Bunce, J.D.3
-
36
-
-
0027944195
-
Molecular similarity indices in a comparative analysis (CoMSIA) of drug molecules to correlate and predict their biological activity
-
Klebe G., Abraham U., Mietzner T. (1994) Molecular similarity indices in a comparative analysis (CoMSIA) of drug molecules to correlate and predict their biological activity. J Med Chem;37:4130-4146.
-
(1994)
J Med Chem
, vol.37
, pp. 4130-4146
-
-
Klebe, G.1
Abraham, U.2
Mietzner, T.3
-
37
-
-
0037920567
-
Three-dimensional quantitative structure-activity relationship analyses using comparative molecular field analysis and comparative molecular similarity indices analysis to elucidate selectivity differences of inhibitors binding to trypsin, thrombin, and factor Xa
-
Bohm M., Sturzebecher J., Klebe G. (1999) Three-dimensional quantitative structure-activity relationship analyses using comparative molecular field analysis and comparative molecular similarity indices analysis to elucidate selectivity differences of inhibitors binding to trypsin, thrombin, and factor Xa. J Med Chem;42:458-477.
-
(1999)
J Med Chem
, vol.42
, pp. 458-477
-
-
Bohm, M.1
Sturzebecher, J.2
Klebe, G.3
-
38
-
-
9244260409
-
-
San Francisco: University of California.
-
Case D.A., Pearlman D.A., Caldwell J.W., Cheatham T.E. III, Wang J., Ross W.S., Simmerling C.L. et al. (2004) AMBER 8. San Francisco: University of California.
-
(2004)
AMBER 8
-
-
Case, D.A.1
Pearlman, D.A.2
Caldwell, J.W.3
Cheatham III, T.E.4
Wang, J.5
Ross, W.S.6
Simmerling, C.L.7
-
39
-
-
0035974484
-
Molecular mechanical models for organic and biological systems going beyond the atom centered two body additive approximation: aqueous solution free energies of methanol and N-methyl acetamide, nucleic acid base, and amide hydrogen bonding and chloroform/water partition coefficients of the nucleic acid bases
-
Cieplak P., Caldwell J., Kollman P. (2001) Molecular mechanical models for organic and biological systems going beyond the atom centered two body additive approximation: aqueous solution free energies of methanol and N-methyl acetamide, nucleic acid base, and amide hydrogen bonding and chloroform/water partition coefficients of the nucleic acid bases. J Comput Chem;22:1048-1057.
-
(2001)
J Comput Chem
, vol.22
, pp. 1048-1057
-
-
Cieplak, P.1
Caldwell, J.2
Kollman, P.3
-
40
-
-
0036890178
-
Fast, efficient generation of high-quality atomic charges. AM1-BCC model: II. Parameterization and validation
-
Jakalian A., Jack D.B., Bayly C.I. (2002) Fast, efficient generation of high-quality atomic charges. AM1-BCC model: II. Parameterization and validation. J Comput Chem;23:1623-1641.
-
(2002)
J Comput Chem
, vol.23
, pp. 1623-1641
-
-
Jakalian, A.1
Jack, D.B.2
Bayly, C.I.3
-
41
-
-
0035835766
-
Molecular dynamics of polymers with explicit but frozen hydrogens
-
Ryckaert J.P., Arialdi G., Melchionna S. (2001) Molecular dynamics of polymers with explicit but frozen hydrogens. Mol Phys;99:155-165.
-
(2001)
Mol Phys
, vol.99
, pp. 155-165
-
-
Ryckaert, J.P.1
Arialdi, G.2
Melchionna, S.3
-
42
-
-
0004016501
-
Comparison of simple potential functions for simulating liquid water
-
Jorgensen W.L., Chandrasekhar J., Madura J.D., Impey R.W., Klein M.L. (1983) Comparison of simple potential functions for simulating liquid water. J Chem Phys;79:926-935.
-
(1983)
J Chem Phys
, vol.79
, pp. 926-935
-
-
Jorgensen, W.L.1
Chandrasekhar, J.2
Madura, J.D.3
Impey, R.W.4
Klein, M.L.5
-
43
-
-
33846823909
-
Particle mesh Ewald: an N [center-dot] log(N) method for Ewald sums in large systems
-
Darden T., York D., Pedersen L. (1993) Particle mesh Ewald: an N [center-dot] log(N) method for Ewald sums in large systems. J Chem Phys;98:10089-10092.
-
(1993)
J Chem Phys
, vol.98
, pp. 10089-10092
-
-
Darden, T.1
York, D.2
Pedersen, L.3
-
44
-
-
57749195950
-
Aggregation mechanism investigation of the GIFQINS cross-beta amyloid fibril
-
Chen H.F. (2009) Aggregation mechanism investigation of the GIFQINS cross-beta amyloid fibril. Comput Biol Chem;33:41-45.
-
(2009)
Comput Biol Chem
, vol.33
, pp. 41-45
-
-
Chen, H.F.1
-
45
-
-
68349133281
-
Molecular dynamics simulation of phosphorylated KID post-translational modification
-
Chen H.F. (2009) Molecular dynamics simulation of phosphorylated KID post-translational modification. PLoS ONE;4:e6516.
-
(2009)
PLoS ONE
, vol.4
-
-
Chen, H.F.1
-
46
-
-
33947252405
-
Binding induced folding in p53-MDM2 complex
-
Chen H.F., Luo R. (2007) Binding induced folding in p53-MDM2 complex. J Am Chem Soc;129:2930-2937.
-
(2007)
J Am Chem Soc
, vol.129
, pp. 2930-2937
-
-
Chen, H.F.1
Luo, R.2
-
47
-
-
77952085334
-
Insight into the stability of cross-beta amyloid fibril from molecular dynamics simulation
-
Chen Y., He Y.J., Wu M., Yan G., Li Y., Zhang J., Chen H.F. (2010) Insight into the stability of cross-beta amyloid fibril from molecular dynamics simulation. Biopolymers;93:578-586.
-
(2010)
Biopolymers
, vol.93
, pp. 578-586
-
-
Chen, Y.1
He, Y.J.2
Wu, M.3
Yan, G.4
Li, Y.5
Zhang, J.6
Chen, H.F.7
-
49
-
-
77951170511
-
Induced fit or conformational selection for RNA/U1A folding
-
Qin F., Chen Y., Wu M., Li Y., Zhang J., Chen H.F. (2010) Induced fit or conformational selection for RNA/U1A folding. RNA;16:1053-1061.
-
(2010)
RNA
, vol.16
, pp. 1053-1061
-
-
Qin, F.1
Chen, Y.2
Wu, M.3
Li, Y.4
Zhang, J.5
Chen, H.F.6
-
50
-
-
0344553473
-
Comparative study of non nucleoside inhibitors with HIV-1 reverse transcriptase based on 3D-QSAR and docking
-
Chen H.F., Yao X.J., Li Q., Yuan S.G., Panaye A., Doucet J.P., Fan B.T. (2003) Comparative study of non nucleoside inhibitors with HIV-1 reverse transcriptase based on 3D-QSAR and docking. SAR QSAR Environ Res;14:455-474.
-
(2003)
SAR QSAR Environ Res
, vol.14
, pp. 455-474
-
-
Chen, H.F.1
Yao, X.J.2
Li, Q.3
Yuan, S.G.4
Panaye, A.5
Doucet, J.P.6
Fan, B.T.7
-
51
-
-
62549102032
-
Receptor- and ligand-based 3D-QSAR study for a series of non-nucleoside HIV-1 reverse transcriptase inhibitors
-
Hu R., Barbault F., Delamar M., Zhang R. (2009) Receptor- and ligand-based 3D-QSAR study for a series of non-nucleoside HIV-1 reverse transcriptase inhibitors. Bioorg Med Chem;17:2400-2409.
-
(2009)
Bioorg Med Chem
, vol.17
, pp. 2400-2409
-
-
Hu, R.1
Barbault, F.2
Delamar, M.3
Zhang, R.4
-
52
-
-
10744230514
-
Computer-aided design, synthesis, and anti-HIV-1 activity in vitro of 2-alkylamino-6-[1-(2,6-difluorophenyl)alkyl]-3,4-dihydro-5-alkylpyrimidin- 4(3H)-ones as novel potent non-nucleoside reverse transcriptase inhibitors, also active against the Y181C variant
-
Ragno R., Mai A., Sbardella G., Artico M., Massa S., Musiu C., Mura M., Marturana F., Cadeddu A., La Colla P. (2004) Computer-aided design, synthesis, and anti-HIV-1 activity in vitro of 2-alkylamino-6-[1-(2, 6-difluorophenyl)alkyl]-3, 4-dihydro-5-alkylpyrimidin- 4(3H)-ones as novel potent non-nucleoside reverse transcriptase inhibitors, also active against the Y181C variant. J Med Chem;47:928-934.
-
(2004)
J Med Chem
, vol.47
, pp. 928-934
-
-
Ragno, R.1
Mai, A.2
Sbardella, G.3
Artico, M.4
Massa, S.5
Musiu, C.6
Mura, M.7
Marturana, F.8
Cadeddu, A.9
La Colla, P.10
-
53
-
-
25844445186
-
Computational studies and drug design for HIV-1 reverse transcriptase inhibitors of 3',4'-di-O-(S)-camphanoyl-(+)-cis-khellactone (DCK) analogs
-
Chen H.F., Fan B.T., Zhao C.Y., Xie L., Zhao C.H., Zhou T., Lee K.H., Allaway G. (2005) Computational studies and drug design for HIV-1 reverse transcriptase inhibitors of 3', 4'-di-O-(S)-camphanoyl-(+)-cis-khellactone (DCK) analogs. J Comput Aided Mol Des;19:243-258.
-
(2005)
J Comput Aided Mol Des
, vol.19
, pp. 243-258
-
-
Chen, H.F.1
Fan, B.T.2
Zhao, C.Y.3
Xie, L.4
Zhao, C.H.5
Zhou, T.6
Lee, K.H.7
Allaway, G.8
-
54
-
-
0035368238
-
The Lys103Asn mutation of HIV-1 RT: a novel mechanism of drug resistance
-
Hsiou Y., Ding J.P., Das K., Clark A.D., Boyer P.L., Lewi P., Janssen P.A.J., Kleim J.P., Rosner M., Hughes S.H., Arnold E. (2001) The Lys103Asn mutation of HIV-1 RT: a novel mechanism of drug resistance. J Mol Biol;309:437-445.
-
(2001)
J Mol Biol
, vol.309
, pp. 437-445
-
-
Hsiou, Y.1
Ding, J.P.2
Das, K.3
Clark, A.D.4
Boyer, P.L.5
Lewi, P.6
Janssen, P.A.J.7
Kleim, J.P.8
Rosner, M.9
Hughes, S.H.10
Arnold, E.11
-
55
-
-
33847618875
-
Discovery of novel benzimidazolones as potent non-nucleoside reverse transcriptase inhibitors active against wild-type and mutant HIV-1 strains
-
Barreca M.L., Rao A., De Luca L., Iraci N., Monforte A.M., Maga G., De Clercq E. (2007) Discovery of novel benzimidazolones as potent non-nucleoside reverse transcriptase inhibitors active against wild-type and mutant HIV-1 strains. Bioorg Med Chem Lett;17:1956-1960.
-
(2007)
Bioorg Med Chem Lett
, vol.17
, pp. 1956-1960
-
-
Barreca, M.L.1
Rao, A.2
De Luca, L.3
Iraci, N.4
Monforte, A.M.5
Maga, G.6
De Clercq, E.7
-
56
-
-
0035281213
-
International perspectives on antiretroviral resistance. Nonnucleoside reverse transcriptase inhibitor resistance
-
Deeks S.G. (2001) International perspectives on antiretroviral resistance. Nonnucleoside reverse transcriptase inhibitor resistance. J Acquir Immune Defic Syndr;26(Suppl 1):S25-S33.
-
(2001)
J Acquir Immune Defic Syndr
, vol.26
, Issue.SUPPL. 1
-
-
Deeks, S.G.1
-
57
-
-
78650161047
-
Drug resistant mechanism of diaryltriazine analog inhibitors of HIV-1 reverse transcriptase using molecular dynamics simulation and 3D-QSAR
-
Li Z., Zhang H., Li Y., Zhang J., Chen H.-F. (2011) Drug resistant mechanism of diaryltriazine analog inhibitors of HIV-1 reverse transcriptase using molecular dynamics simulation and 3D-QSAR. Chem Biol Drug Des;77:63-74.
-
(2011)
Chem Biol Drug Des
, vol.77
, pp. 63-74
-
-
Li, Z.1
Zhang, H.2
Li, Y.3
Zhang, J.4
Chen, H.-F.5
-
58
-
-
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
-
Rodriguez-Barrios F., Balzarini J., Gago F. (2005) 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;127:7570-7578.
-
(2005)
J Am Chem Soc
, vol.127
, pp. 7570-7578
-
-
Rodriguez-Barrios, F.1
Balzarini, J.2
Gago, F.3
-
59
-
-
9644290714
-
Understanding the basis of resistance in the irksome Lys103Asn HIV-1 reverse transcriptase mutant through targeted molecular dynamics simulations
-
Rodriguez-Barrios F., Gago F. (2004) Understanding the basis of resistance in the irksome Lys103Asn HIV-1 reverse transcriptase mutant through targeted molecular dynamics simulations. J Am Chem Soc;126:15386-15387.
-
(2004)
J Am Chem Soc
, vol.126
, pp. 15386-15387
-
-
Rodriguez-Barrios, F.1
Gago, F.2
-
60
-
-
77954078818
-
Computational study on the interaction of N1 substituted pyrazole derivatives with B-raf kinase: an unusual water wire hydrogen-bond network and novel interactions at the entrance of the active site
-
Alzate-Morales J.H., Vergara-Jaque A., Caballero J. (2010) Computational study on the interaction of N1 substituted pyrazole derivatives with B-raf kinase: an unusual water wire hydrogen-bond network and novel interactions at the entrance of the active site. J Chem Inf Model;50:1101-1112.
-
(2010)
J Chem Inf Model
, vol.50
, pp. 1101-1112
-
-
Alzate-Morales, J.H.1
Vergara-Jaque, A.2
Caballero, J.3
-
61
-
-
0034725381
-
HIV-1 integrase inhibitor interactions at the active site: prediction of binding modes unaffected by crystal packing
-
Sotriffer C.A., Ni H., McCammon J.A. (2000) HIV-1 integrase inhibitor interactions at the active site: prediction of binding modes unaffected by crystal packing. J Am Chem Soc;122:6136-6137.
-
(2000)
J Am Chem Soc
, vol.122
, pp. 6136-6137
-
-
Sotriffer, C.A.1
Ni, H.2
McCammon, J.A.3
-
62
-
-
60349116556
-
QSAR studies for diarylpyrimidines against HIV-1 reverse transcriptase wild-type and mutant strains
-
Liang Y.H., Chen F.E. (2009) QSAR studies for diarylpyrimidines against HIV-1 reverse transcriptase wild-type and mutant strains. Eur J Med Chem;44:625-631.
-
(2009)
Eur J Med Chem
, vol.44
, pp. 625-631
-
-
Liang, Y.H.1
Chen, F.E.2
|