-
1
-
-
0028172345
-
Locations of anti-AIDS drug binding sites and resistance mutations in the three-dimensional structure of HIV-1 reverse transcriptase: Implications for mechanisms of drug inhibition and resistance
-
Tantillo, C.; Ding, J. P.; Jacobo-Molina, A.; Nanni, R. G.; Boyer, P. L.; Hughes, S. H.; Pauwels, R.; Andries, K.; Janssen, P. A. J.; Arnold, E. Locations of anti-AIDS drug binding sites and resistance mutations in the three-dimensional structure of HIV-1 reverse transcriptase: implications for mechanisms of drug inhibition and resistance J. Mol. Biol. 1994, 243, 369-387
-
(1994)
J. Mol. Biol.
, vol.243
, pp. 369-387
-
-
Tantillo, C.1
Ding, J.P.2
Jacobo-Molina, A.3
Nanni, R.G.4
Boyer, P.L.5
Hughes, S.H.6
Pauwels, R.7
Andries, K.8
Janssen, P.A.J.9
Arnold, E.10
-
2
-
-
15444370583
-
New non-nucleoside reverse transcriptase inhibitors (NNRTIs) in development for the treatment of HIV infections
-
Pauwels, R. New non-nucleoside reverse transcriptase inhibitors (NNRTIs) in development for the treatment of HIV infections Curr. Opin. Pharmacol. 2004, 4, 437-446
-
(2004)
Curr. Opin. Pharmacol.
, vol.4
, pp. 437-446
-
-
Pauwels, R.1
-
3
-
-
9644291579
-
TMC125, a novel next- generation nonnucleoside reverse transcriptase inhibitor active against non-nucleoside reverse transcriptase inhibitor-resistant human immunodeficiency virus type 1
-
Andries, K.; Azijn, H.; Thielemans, T.; Ludovici, D.; Kukla, M.; Heeres, J.; Janssen, P.; De Corte, B.; Vingerhoets, J.; Pauwels, R.; de Béthuneet, M. P. TMC125, a novel next- generation nonnucleoside reverse transcriptase inhibitor active against non-nucleoside reverse transcriptase inhibitor-resistant human immunodeficiency virus type 1 Antimicrob. Agents Chemother. 2004, 48, 4680-4686
-
(2004)
Antimicrob. Agents Chemother.
, vol.48
, pp. 4680-4686
-
-
Andries, K.1
Azijn, H.2
Thielemans, T.3
Ludovici, D.4
Kukla, M.5
Heeres, J.6
Janssen, P.7
De Corte, B.8
Vingerhoets, J.9
Pauwels, R.10
De Béthuneet, M.P.11
-
4
-
-
20144372481
-
In search of a novel anti-HIV drug: Multidisciplinary coordination in the discovery of 4-[[4-[[4-[(1 E)-2- cyanoethenyl]-2,6-dimethylphenyl] amino]-2-pyrimidinyl]amino]benzonitrile (R278474, rilpivirine)
-
Janssen, P. A. J.; Lewi, P. J.; Arnold, E.; Daeyaert, F.; de Jonge, M.; Heeres, J.; Koymans, L.; Vinkers, M.; Guillemont, J.; Pasquier, E.; Kukla, M.; Ludovici, D.; Andries, K.; de Bethune, M. P.; Pauwels, R.; Das, K.; Clark, A. D.; Frenkel, Y. V.; Hughes, S. H.; Medaer, B.; De Knaep, F.; Bohets, H.; De Clerck, F.; Lampo, A.; Williams, P.; Stoffels, P. In search of a novel anti-HIV drug: multidisciplinary coordination in the discovery of 4-[[4-[[4-[(1 E)-2- cyanoethenyl]-2,6-dimethylphenyl] amino]-2-pyrimidinyl]amino]benzonitrile (R278474, rilpivirine) J. Med. Chem. 2005, 48, 1901-1909
-
(2005)
J. Med. Chem.
, vol.48
, pp. 1901-1909
-
-
Janssen, P.A.J.1
Lewi, P.J.2
Arnold, E.3
Daeyaert, F.4
De Jonge, M.5
Heeres, J.6
Koymans, L.7
Vinkers, M.8
Guillemont, J.9
Pasquier, E.10
Kukla, M.11
Ludovici, D.12
Andries, K.13
De Bethune, M.P.14
Pauwels, R.15
Das, K.16
Clark, A.D.17
Frenkel, Y.V.18
Hughes, S.H.19
Medaer, B.20
De Knaep, F.21
Bohets, H.22
De Clerck, F.23
Lampo, A.24
Williams, P.25
Stoffels, P.26
more..
-
5
-
-
61449189645
-
Anti-HIV drugs: 25 compounds approved within 25 years after the discovery of HIV
-
De Clercq, E. Anti-HIV drugs: 25 compounds approved within 25 years after the discovery of HIV Int. J. Antimicrob. Agents 2009, 33, 307-320
-
(2009)
Int. J. Antimicrob. Agents
, vol.33
, pp. 307-320
-
-
De Clercq, E.1
-
6
-
-
54549125887
-
Discovery of 3-{5-[(6-Amino-1 H -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.; Liang, Y. X.; Gaughey, G. M.; Liu, M. Q.; Miller, M.; Moyer, G.; Munshi, V.; Perlow- Poehnelt, R.; Prasad, S.; Reid, J. C.; Sanchez, R.; Torrent, M.; Vacca, J. P.; Wan, B. L.; Yan, Y. W. Discovery of 3-{5-[(6-Amino-1 H -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. 2008, 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
Liang, Y.X.8
Gaughey, G.M.9
Liu, M.Q.10
Miller, M.11
Moyer, G.12
Munshi, V.13
Perlow- Poehnelt, R.14
Prasad, S.15
Reid, J.C.16
Sanchez, R.17
Torrent, M.18
Vacca, J.P.19
Wan, B.L.20
Yan, Y.W.21
more..
-
7
-
-
31544435514
-
Structure-activity relationship studies of novel benzophenones leading to the discovery of a potent, next generation HIV non-nucleoside reverse transcriptase inhibitor
-
Romines, K. R.; Freeman, G. A.; Schaller, L. T.; Cowan, J. R.; Gonzales, S. S.; Tidwell, J. H.; Andrews, C. W.; Stammers, D. K.; Hazen, R. J.; Ferris, R. G.; Short, S. A.; Chan, J. H.; Boone, L. R. Structure-activity relationship studies of novel benzophenones leading to the discovery of a potent, next generation HIV non-nucleoside reverse transcriptase inhibitor J. Med. Chem. 2006, 49, 727-739
-
(2006)
J. Med. Chem.
, vol.49
, pp. 727-739
-
-
Romines, K.R.1
Freeman, G.A.2
Schaller, L.T.3
Cowan, J.R.4
Gonzales, S.S.5
Tidwell, J.H.6
Andrews, C.W.7
Stammers, D.K.8
Hazen, R.J.9
Ferris, R.G.10
Short, S.A.11
Chan, J.H.12
Boone, L.R.13
-
8
-
-
28144445329
-
Crystal structures for HIV-1 reverse transcriptase in complexes with three pyridinone derivatives: A new class of non-nucleoside inhibitors effective against a broad range of drug-resistant strains
-
Himmel, D. M.; Das, K.; Clark, A. D.; Hughes, S. H.; Benjahad, A.; Oumouch, S.; Guillemont, J.; Coupa, S.; Poncelet, A.; Csoka, I.; Meyer, C.; Andries, K.; Nguyen, C. H.; Grierson, D. S.; Arnold, E. Crystal structures for HIV-1 reverse transcriptase in complexes with three pyridinone derivatives: a new class of non-nucleoside inhibitors effective against a broad range of drug-resistant strains J. Med. Chem. 2005, 48, 7582-7591
-
(2005)
J. Med. Chem.
, vol.48
, pp. 7582-7591
-
-
Himmel, D.M.1
Das, K.2
Clark, A.D.3
Hughes, S.H.4
Benjahad, A.5
Oumouch, S.6
Guillemont, J.7
Coupa, S.8
Poncelet, A.9
Csoka, I.10
Meyer, C.11
Andries, K.12
Nguyen, C.H.13
Grierson, D.S.14
Arnold, E.15
-
9
-
-
9744258219
-
Crystallography and the design of anti-AIDS drugs: Conformational flexibility and positional adaptability are important in the design of non-nucleoside HIV-1 reverse transcriptase inhibitors
-
Das, K.; Lewi, P. J.; Hughes, S. H.; Arnold, E. Crystallography and the design of anti-AIDS drugs: conformational flexibility and positional adaptability are important in the design of non-nucleoside HIV-1 reverse transcriptase inhibitors Prog. Biophys. Mol. Biol. 2005, 88, 209-231
-
(2005)
Prog. Biophys. Mol. Biol.
, vol.88
, pp. 209-231
-
-
Das, K.1
Lewi, P.J.2
Hughes, S.H.3
Arnold, E.4
-
10
-
-
15444380338
-
From 4,5,6,7-Tetrahydro-5-methylimidazo[4,5,1- jk ](1,4)benzodiazepin- 2(1 H)-one (TIBO) to Etravirine (TMC125): Fifteen Years of Research on Non-Nucleoside Inhibitors of HIV-1 Reverse Transcriptase
-
De Corte, B. L. From 4,5,6,7-Tetrahydro-5-methylimidazo[4,5,1- jk ](1,4)benzodiazepin- 2(1 H)-one (TIBO) to Etravirine (TMC125): Fifteen Years of Research on Non-Nucleoside Inhibitors of HIV-1 Reverse Transcriptase J. Med. Chem. 2005, 48, 1689-1696
-
(2005)
J. Med. Chem.
, vol.48
, pp. 1689-1696
-
-
De Corte, B.L.1
-
11
-
-
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., Jr.; Lewi, P. J.; Heeres, J.; De Jonge, M. R.; Koymans, L. M.; Vinkers, H. M.; Daeyaert, F.; Ludovici, D. W.; Kukla, M. J.; De Corte, B.; Kavash, R. W.; Ho, C. Y.; Ye, H.; Lichtenstein, M. A.; Andries, K.; Pauwels, R.; De Béthune, M.-P.; Boyer, P. L.; Clark, P.; Hughes, S. H.; Janssen, P. A.; Arnold, E. 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. 2004, 47, 2550-2560
-
(2004)
J. Med. Chem.
, vol.47
, pp. 2550-2560
-
-
Das, K.1
Clark Jr., A.D.2
Lewi, P.J.3
Heeres, J.4
De Jonge, M.R.5
Koymans, L.M.6
Vinkers, H.M.7
Daeyaert, F.8
Ludovici, D.W.9
Kukla, M.J.10
De Corte, B.11
Kavash, R.W.12
Ho, C.Y.13
Ye, H.14
Lichtenstein, M.A.15
Andries, K.16
Pauwels, R.17
De Béthune, M.-P.18
Boyer, P.L.19
Clark, P.20
Hughes, S.H.21
Janssen, P.A.22
Arnold, E.23
more..
-
12
-
-
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.; Frenkel, Y. V.; Lewi, P. J.; Shatkin, A. J.; Hughes, S. H.; Arnold, E. High-resolution structures of HIV-1 reverse transcriptase/TMC278 complexes: strategic flexibility explains potency against resistance mutations Proc. Natl. Acad. Sci. U.S.A. 2008, 105, 1466-1471
-
(2008)
Proc. Natl. Acad. Sci. U.S.A.
, vol.105
, pp. 1466-1471
-
-
Das, K.1
Bauman, J.D.2
Clark, A.D.3
Frenkel, Y.V.4
Lewi, P.J.5
Shatkin, A.J.6
Hughes, S.H.7
Arnold, E.8
-
13
-
-
20144374941
-
Design, synthesis, and SAR of a novel pyrazinone series with non-nucleoside HIV-1 reverse transcriptase inhibitory activity
-
Heeres, J.; de Jonge, M.; Koymans, L. M. H.; Daeyaert, F. F. D.; Vinkers, M.; Van Aken, K. J. A.; Arnold, E.; Das, K.; Kilonda, A.; Hoornaert, G. J.; Compernolle, F.; Cegla, M.; Azzam, R. A.; Andries, K.; de Béthune, M.-P.; Azijn, H.; Pauwels, R.; Lewi, P. J.; Janssen, P. A. J. Design, synthesis, and SAR of a novel pyrazinone series with non-nucleoside HIV-1 reverse transcriptase inhibitory activity J. Med. Chem. 2005, 48, 1910-1918
-
(2005)
J. Med. Chem.
, vol.48
, pp. 1910-1918
-
-
Heeres, J.1
De Jonge, M.2
Koymans, L.M.H.3
Daeyaert, F.F.D.4
Vinkers, M.5
Van Aken, K.J.A.6
Arnold, E.7
Das, K.8
Kilonda, A.9
Hoornaert, G.J.10
Compernolle, F.11
Cegla, M.12
Azzam, R.A.13
Andries, K.14
De Béthune, M.-P.15
Azijn, H.16
Pauwels, R.17
Lewi, P.J.18
Janssen, P.A.J.19
-
14
-
-
47749137452
-
Optimization of azoles as anti-human immunodeficiency virus agents guided by free-energy calculations
-
Zeevaart, J. G.; Wang, L.; Thakur, V. V.; Leung, C. S.; Tirado-Rives, J.; Bailey, C. M.; Domaoal, R. A.; Anderson, K. S.; Jorgensen, W. L. Optimization of azoles as anti-human immunodeficiency virus agents guided by free-energy calculations J. Am. Chem. Soc. 2008, 130, 9492-9499
-
(2008)
J. Am. Chem. Soc.
, vol.130
, pp. 9492-9499
-
-
Zeevaart, J.G.1
Wang, L.2
Thakur, V.V.3
Leung, C.S.4
Tirado-Rives, J.5
Bailey, C.M.6
Domaoal, R.A.7
Anderson, K.S.8
Jorgensen, W.L.9
-
15
-
-
47749109429
-
Discovery and optimization of pyridazinone non-nucleoside inhibitors of HIV-1 reverse transcriptase
-
Sweeney, Z. K.; Dunn, J. P.; Li, Y.; Heilek, G.; Dunten, P.; Elworthy, T. R.; Han, X. C.; Harris, S. F.; Hirschfeld, D. R.; Hogg, J. H.; Huber, W.; Kaiser, A. C.; Kertesz, D. J.; Kim, W.; Mirzadegan, T.; Roepel, M. G.; Saito, Y. D.; Silva, T. M. P. C.; Swallow, S.; Tracy, J. L.; Villasenor, A.; Vora, H.; Zhou, A. S.; Klumpp, K. Discovery and optimization of pyridazinone non-nucleoside inhibitors of HIV-1 reverse transcriptase Bioorg. Med. Chem. Lett. 2008, 18, 4352-4354
-
(2008)
Bioorg. Med. Chem. Lett.
, vol.18
, pp. 4352-4354
-
-
Sweeney, Z.K.1
Dunn, J.P.2
Li, Y.3
Heilek, G.4
Dunten, P.5
Elworthy, T.R.6
Han, X.C.7
Harris, S.F.8
Hirschfeld, D.R.9
Hogg, J.H.10
Huber, W.11
Kaiser, A.C.12
Kertesz, D.J.13
Kim, W.14
Mirzadegan, T.15
Roepel, M.G.16
Saito, Y.D.17
Silva, T.M.P.C.18
Swallow, S.19
Tracy, J.L.20
Villasenor, A.21
Vora, H.22
Zhou, A.S.23
Klumpp, K.24
more..
-
16
-
-
33746659068
-
Recent progress in diaryl ether synthesis
-
Frlan, R.; Kikelj, D. Recent progress in diaryl ether synthesis Synthesis 2006, 14, 2271-2285
-
(2006)
Synthesis
, vol.14
, pp. 2271-2285
-
-
Frlan, R.1
Kikelj, D.2
-
17
-
-
0141630561
-
Microwave-assisted synthesis of diaryl ethers without catalyst
-
Li, F.; Wang, Q. R.; Ding, Z. B.; Tao, F. G. Microwave-assisted synthesis of diaryl ethers without catalyst Org. Lett. 2003, 5, 2169-2171
-
(2003)
Org. Lett.
, vol.5
, pp. 2169-2171
-
-
Li, F.1
Wang, Q.R.2
Ding, Z.B.3
Tao, F.G.4
-
18
-
-
34547598530
-
Synthesis of benzo[1,2- d;3,4- d ]diimidazole and 1 H -pyrazolo[4,3- b ]pyridine as putative A2A receptor antagonists
-
Piersanti, G.; Giorgi, L.; Bartoccini, F.; Tarzia, G.; Minetti, P.; Gallo, G.; Giorgi, F.; Castorina, M.; Ghirardi, O.; Carminati, P. Synthesis of benzo[1,2- d;3,4- d ]diimidazole and 1 H -pyrazolo[4,3- b ]pyridine as putative A2A receptor antagonists Org. Biomol. Chem. 2007, 5, 2567-2571
-
(2007)
Org. Biomol. Chem.
, vol.5
, pp. 2567-2571
-
-
Piersanti, G.1
Giorgi, L.2
Bartoccini, F.3
Tarzia, G.4
Minetti, P.5
Gallo, G.6
Giorgi, F.7
Castorina, M.8
Ghirardi, O.9
Carminati, P.10
-
19
-
-
68949110165
-
Discovery of diarylpyridine derivatives as novel non-nucleoside HIV-1 reverse transcriptase inhibitors
-
Tian, X. T.; Qin, B. J.; Lu, H.; Lai, W. H.; Jiang, S.; Lee, K. H.; Chen, C. H.; Xie, L. Discovery of diarylpyridine derivatives as novel non-nucleoside HIV-1 reverse transcriptase inhibitors Bioorg. Med. Chem. Lett. 2009, 19, 5482-5485
-
(2009)
Bioorg. Med. Chem. Lett.
, vol.19
, pp. 5482-5485
-
-
Tian, X.T.1
Qin, B.J.2
Lu, H.3
Lai, W.H.4
Jiang, S.5
Lee, K.H.6
Chen, C.H.7
Xie, L.8
-
20
-
-
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
-
21
-
-
33846881144
-
Comparative evaluation of MMPBSA and XSCORE to compute binding free energy in XIAP-peptide complexes
-
Obiol-Pardo, C.; Rubio-Martinez, J. Comparative evaluation of MMPBSA and XSCORE to compute binding free energy in XIAP-peptide complexes J. Chem. Inf. Model. 2007, 47, 134-142
-
(2007)
J. Chem. Inf. Model.
, vol.47
, pp. 134-142
-
-
Obiol-Pardo, C.1
Rubio-Martinez, J.2
-
22
-
-
45749138489
-
MM-GB/SA rescoring of docking poses in structure-based lead optimization
-
Guimaraes, C. R.; Cardozo, M. MM-GB/SA rescoring of docking poses in structure-based lead optimization J. Chem. Inf. Model. 2008, 48, 958-970
-
(2008)
J. Chem. Inf. Model.
, vol.48
, pp. 958-970
-
-
Guimaraes, C.R.1
Cardozo, M.2
-
23
-
-
17944374798
-
Evolution of anti-HIV drug candidates. Part 3: Diarylpyrimidine (DAPY) analogues
-
DOI 10.1016/S0960-894X(01)00412-7, PII S0960894X01004127
-
Ludovici, D. W.; De Corte, B. L.; Kukla, M. J.; Ye, H.; Ho, C. Y.; Lichtenstein, M. A.; Kavash, R. W.; Andries, K.; de Bethune, M. P.; Azijn, H.; Pauwels, R.; Lewi, P. J.; Heeres, J.; Koymans, L. M. H.; de Jonge, M. R.; Van Aken, K. J. A.; Daeyaert, F. F. D.; Das, K.; Arnold, E.; Janssen, P. A. J. Evolution of anti-HIV drug candidates. part 3: diarylpyrimidine (DAPY) analogues Bioorg. Med. Chem. Lett. 2001, 11, 2235-2239 (Pubitemid 32781673)
-
(2001)
Bioorganic and Medicinal Chemistry Letters
, vol.11
, Issue.17
, 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
Andries, K.8
De Bethune, M.-P.9
Azijn, H.10
Pauwels, R.11
Lewi, P.J.12
Heeres, J.13
Koymans, L.M.H.14
De Jonge, M.R.15
Van Aken, K.J.A.16
Daeyaert, F.F.D.17
Das, K.18
Arnold, E.19
Janssen, P.A.J.20
more..
-
24
-
-
34248397581
-
Synthesis of novel diarylpyrimidine analogues of TMC278 and their antiviral activity against HIV-1 wild-type and mutant strains
-
Mordant, C.; Schmitt, B.; Pasquier, E.; Demestre, C.; Queguiner, L.; Masungi, C.; Peeters, A.; Smeulders, L.; Bettens, E.; Hertogs, K.; Heeres, J.; Lewi, P.; Guillemont, J. Synthesis of novel diarylpyrimidine analogues of TMC278 and their antiviral activity against HIV-1 wild-type and mutant strains Eur. J. Med. Chem. 2007, 42, 567-579
-
(2007)
Eur. J. Med. Chem.
, vol.42
, pp. 567-579
-
-
Mordant, C.1
Schmitt, B.2
Pasquier, E.3
Demestre, C.4
Queguiner, L.5
Masungi, C.6
Peeters, A.7
Smeulders, L.8
Bettens, E.9
Hertogs, K.10
Heeres, J.11
Lewi, P.12
Guillemont, J.13
-
25
-
-
23844440296
-
Identification of N -phenyl- N ′-(2,2,6,6-tetramethylpiperidin-4- yl)-oxalamides as a new class of HIV-1 entry inhibitors that prevent gp120 binding to CD4
-
Zhao, Q.; Ma, L.; Jiang, S.; Lu, H.; Liu, S.; He, Y.; Strick, N.; Neamati, N.; Debnath, A. K. Identification of N -phenyl- N ′-(2,2,6,6- tetramethylpiperidin-4-yl)-oxalamides as a new class of HIV-1 entry inhibitors that prevent gp120 binding to CD4 Virology 2005, 339, 213-225
-
(2005)
Virology
, vol.339
, pp. 213-225
-
-
Zhao, Q.1
Ma, L.2
Jiang, S.3
Lu, H.4
Liu, S.5
He, Y.6
Strick, N.7
Neamati, N.8
Debnath, A.K.9
-
26
-
-
0021118703
-
Quantitative analysis of dose-effect relationships: The combined effects of multiple drugs or enzyme inhibitors
-
Chou, T. C.; Talalay, P. Quantitative analysis of dose-effect relationships: the combined effects of multiple drugs or enzyme inhibitors Adv. Enzyme Regul. 1984, 22, 27-55
-
(1984)
Adv. Enzyme Regul.
, vol.22
, pp. 27-55
-
-
Chou, T.C.1
Talalay, P.2
-
27
-
-
33746919528
-
Most multidrug-resistant HIV-1 reverse transcriptase clones in plasma encode functional reverse transcriptase enzymes
-
Dupnik, K. M.; Gonzales, M. J.; Shafer, R. W. Most multidrug-resistant HIV-1 reverse transcriptase clones in plasma encode functional reverse transcriptase enzymes Antivir. Ther. 2001, 6, 41-46
-
(2001)
Antivir. Ther.
, vol.6
, pp. 41-46
-
-
Dupnik, K.M.1
Gonzales, M.J.2
Shafer, R.W.3
-
28
-
-
24744455492
-
-
Tripos Inc.: 1699 South Hanley Road, St Louis, MO 63144
-
SYBYL 7.0; Tripos Inc.: 1699 South Hanley Road, St Louis, MO 63144.
-
SYBYL 7.0
-
-
-
29
-
-
47949111745
-
-
University of California: San Francisco
-
Case, D.; Darden, T.; Cheatham, T.; Simmerling, C.; Wang, J.; Duke, R.; Luo, R.; Merz, K.; Pearlman, D.; Crowley, M.; Walker, R.; Zhang, W.; Wang, B.; Hayik, S.; Roitberg, A.; Seabra, G.; Wong, K.; Paesani, F.; Wu, X.; Brozell, S.; Tsui, V.; Gohlke, H.; Yang, L.; Tan, C.; Mongan, J.; Hornak, V.; Cui, G.; Beroza, P.; Mathews, D.; Schafmeister, C.; Ross, W.; Kollman, P. AMBER, 9.0; University of California: San Francisco, 2006.
-
(2006)
AMBER, 9.0
-
-
Case, D.1
Darden, T.2
Cheatham, T.3
Simmerling, C.4
Wang, J.5
Duke, R.6
Luo, R.7
Merz, K.8
Pearlman, D.9
Crowley, M.10
Walker, R.11
Zhang, W.12
Wang, B.13
Hayik, S.14
Roitberg, A.15
Seabra, G.16
Wong, K.17
Paesani, F.18
Wu, X.19
Brozell, S.20
Tsui, V.21
Gohlke, H.22
Yang, L.23
Tan, C.24
Mongan, J.25
Hornak, V.26
Cui, G.27
Beroza, P.28
Mathews, D.29
Schafmeister, C.30
Ross, W.31
Kollman, P.32
more..
-
30
-
-
0842341771
-
AM1: A new general purpose quantum mechanical molecular model
-
Dewar, M.; Zoebisch, E.; Healy, E.; Stewart, J. AM1: A new general purpose quantum mechanical molecular model J. Am. Chem. Soc. 1985, 107, 3902-3909
-
(1985)
J. Am. Chem. Soc.
, vol.107
, pp. 3902-3909
-
-
Dewar, M.1
Zoebisch, E.2
Healy, E.3
Stewart, J.4
-
31
-
-
0001041959
-
Fast, efficient generation of high-quality atomic charges. AM1-BCC model: I. Method
-
Jakalian, A.; Bush, B. L.; Jack, D. B.; Bayly, C. I. Fast, efficient generation of high-quality atomic charges. AM1-BCC model: I. Method J. Comput. Chem. 2000, 21, 132-146
-
(2000)
J. Comput. Chem.
, vol.21
, pp. 132-146
-
-
Jakalian, A.1
Bush, B.L.2
Jack, D.B.3
Bayly, C.I.4
-
32
-
-
0036890178
-
Fast, efficient generation of high-quality atomic charges. AM1-BCC model: II. Parameterization and validation
-
Jakalian, A.; Jack, D. B.; Bayly, C. I. Fast, efficient generation of high-quality atomic charges. AM1-BCC model: II. Parameterization and validation J. Comput. Chem. 2002, 23, 1623-1641
-
(2002)
J. Comput. Chem.
, vol.23
, pp. 1623-1641
-
-
Jakalian, A.1
Jack, D.B.2
Bayly, C.I.3
-
33
-
-
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
-
34
-
-
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.; Caldwell, J.; Wang, J.; Kollman, P. 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
Caldwell, J.11
Wang, J.12
Kollman, P.13
-
35
-
-
0032319206
-
Calculations of proton-binding thermodynamics in proteins
-
Beroza, P.; Case, D. Calculations of proton-binding thermodynamics in proteins Methods Enzymol. 1998, 295, 170-189
-
(1998)
Methods Enzymol.
, vol.295
, pp. 170-189
-
-
Beroza, P.1
Case, D.2
-
36
-
-
84961981091
-
Implicit solvation models: Equilibria, structure, spectra, and dynamics
-
Cramer, C. J.; Truhlar, D. G. Implicit solvation models: equilibria, structure, spectra, and dynamics Chem. Rev. 1999, 99, 2161-2200
-
(1999)
Chem. Rev.
, vol.99
, pp. 2161-2200
-
-
Cramer, C.J.1
Truhlar, D.G.2
-
37
-
-
0029066848
-
Theory of electrostatic interactions in macromolecules
-
Gilson, M. K. Theory of electrostatic interactions in macromolecules Curr. Opin. Struct. Biol. 1995, 5, 216-223
-
(1995)
Curr. Opin. Struct. Biol.
, vol.5
, pp. 216-223
-
-
Gilson, M.K.1
-
38
-
-
85050521214
-
Biological applications of electrostatic calculations and brownian dynamics simulations
-
Madura, J. D.; Davis, M. E.; Gilson, M. K.; Wade, R. C.; Luty, B. A.; Mc Cammon, J. A. Biological applications of electrostatic calculations and brownian dynamics simulations Rev. Comput. Chem. 1994, 5, 229-267
-
(1994)
Rev. Comput. Chem.
, vol.5
, pp. 229-267
-
-
Madura, J.D.1
Davis, M.E.2
Gilson, M.K.3
Wade, R.C.4
Luty, B.A.5
Mc Cammon, J.A.6
-
39
-
-
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.; Donini, O.; Cieplak, P.; Srinivasan, J.; Case, D. A.; Cheatham, T. E., III. 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
Donini, O.11
Cieplak, P.12
Srinivasan, J.13
Case, D.A.14
Iii., E.C.T.15
-
40
-
-
0034811498
-
Use of MM-PBSA in reproducing the binding free energies to HIV-1 RT of TIBO derivatives and predicting the binding mode to HIV-1 RT of efavirenz by docking and MM-PBSA
-
Wang, J.; Morin, P.; Wang, W.; Kollman, P. A. Use of MM-PBSA in reproducing the binding free energies to HIV-1 RT of TIBO derivatives and predicting the binding mode to HIV-1 RT of efavirenz by docking and MM-PBSA J. Am. Chem. Soc. 2001, 123, 5221-5230
-
(2001)
J. Am. Chem. Soc.
, vol.123
, pp. 5221-5230
-
-
Wang, J.1
Morin, P.2
Wang, W.3
Kollman, P.A.4
-
41
-
-
0035910029
-
Computational study of protein specificity: The molecular basis of HIV-1 protease drug resistance
-
Wang, W.; Kollman, P. A. Computational study of protein specificity: the molecular basis of HIV-1 protease drug resistance Proc. Natl. Acad. Sci. U.S.A. 2001, 98, 14937-14942
-
(2001)
Proc. Natl. Acad. Sci. U.S.A.
, vol.98
, pp. 14937-14942
-
-
Wang, W.1
Kollman, P.A.2
-
42
-
-
50349100882
-
Cellular interaction through LewisX cluster: Theoretical studies
-
Luo, Y.; Barbault, F.; Gourmala, C.; Zhang, Y.; Maurel, F.; Hu, Y.; Fan, B. Cellular interaction through LewisX cluster: theoretical studies J. Mol. Model. 2008, 14, 901-910
-
(2008)
J. Mol. Model.
, vol.14
, pp. 901-910
-
-
Luo, Y.1
Barbault, F.2
Gourmala, C.3
Zhang, Y.4
Maurel, F.5
Hu, Y.6
Fan, B.7
-
43
-
-
0029878720
-
VMD-visual molecular dynamics
-
Humphrey, W.; Dalke, A.; Schulten, K. VMD-visual molecular dynamics J. Mol. Graphics 1996, 14, 33-38
-
(1996)
J. Mol. Graphics
, vol.14
, pp. 33-38
-
-
Humphrey, W.1
Dalke, A.2
Schulten, K.3
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