-
1
-
-
0024555898
-
Three-dimensional structure of aspartyl protease from human immunodeficiency virus HIV-1
-
Navia MA, Fitzgerald PM, McKeever BM, Leu CT, Heimbach JC, Herber WK, Sigal IS, Darke PL, Springer JP. Three-dimensional structure of aspartyl protease from human immunodeficiency virus HIV-1. Nature 1989; 337: 615-620.
-
Nature 1989;
, vol.337
, pp. 615-620
-
-
Navia, M.A.1
Fitzgerald, P.M.2
McKeever, B.M.3
Leu, C.T.4
Heimbach, J.C.5
Herber, W.K.6
Sigal, I.S.7
Darke, P.L.8
Springer, J.P.9
-
2
-
-
0024412506
-
Conserved folding in retroviral proteases: crystal structure of a synthetic HIV-1 protease
-
Wlodawer A, Miller M, Jaskolski M, Sathyanarayana BK, Baldwin E, Weber IT, Selk LM, Clawson L, Schneider J, Kent SB. Conserved folding in retroviral proteases: crystal structure of a synthetic HIV-1 protease. Science 1989; 245: 616-621.
-
(1989)
Science
, vol.245
, pp. 616-621
-
-
Wlodawer, A.1
Miller, M.2
Jaskolski, M.3
Sathyanarayana, B.K.4
Baldwin, E.5
Weber, I.T.6
Selk, L.M.7
Clawson, L.8
Schneider, J.9
Kent, S.B.10
-
3
-
-
0036882390
-
Structure and mechanism of the pepsin-like family of aspartic peptidases
-
Dunn BM. Structure and mechanism of the pepsin-like family of aspartic peptidases. Chem Rev 2002; 102: 4431-4458.
-
(2002)
Chem Rev
, vol.102
, pp. 4431-4458
-
-
Dunn, B.M.1
-
4
-
-
0023477907
-
Human immunodeficiency virus protease expressed in Escherichia coli exhibits autoprocessing and specific maturation of the gag precursor
-
Debouck C, Gorniak JG, Strickler JE, Meek TD, Metcalf BW, Rosenberg M. Human immunodeficiency virus protease expressed in Escherichia coli exhibits autoprocessing and specific maturation of the gag precursor. Proc Natl Acad Sci USA 1987; 84: 8903-8906.
-
(1987)
Proc Natl Acad Sci USA
, vol.84
, pp. 8903-8906
-
-
Debouck, C.1
Gorniak, J.G.2
Strickler, J.E.3
Meek, T.D.4
Metcalf, B.W.5
Rosenberg, M.6
-
5
-
-
0023804988
-
Molecular characterization of gag proteins from simian immunodeficiency virus (SIVMne)
-
Henderson LE, Benveniste RE, Sowder R, Copeland TD, Schultz AM, Oroszlan S. Molecular characterization of gag proteins from simian immunodeficiency virus (SIVMne). J Virol 1988; 62: 2587-2595.
-
(1988)
J Virol
, vol.62
, pp. 2587-2595
-
-
Henderson, L.E.1
Benveniste, R.E.2
Sowder, R.3
Copeland, T.D.4
Schultz, A.M.5
Oroszlan, S.6
-
6
-
-
0005241362
-
Active human immunodeficiency virus protease is required for viral infectivity
-
Kohl NE, Emini EA, Schleif WA, Davis LJ, Heimbach JC, Dixon RA, Scolnick EM, Sigal IS. Active human immunodeficiency virus protease is required for viral infectivity. Proc Natl Acad Sci USA 1988; 85: 4686-4690.
-
(1988)
Proc Natl Acad Sci USA
, vol.85
, pp. 4686-4690
-
-
Kohl, N.E.1
Emini, E.A.2
Schleif, W.A.3
Davis, L.J.4
Heimbach, J.C.5
Dixon, R.A.6
Scolnick, E.M.7
Sigal, I.S.8
-
7
-
-
0024334170
-
Role of human immunodeficiency virus type 1-specific protease in core protein maturation and viral infectivity
-
Peng C, Ho BK, Chang TW, Chang NT. Role of human immunodeficiency virus type 1-specific protease in core protein maturation and viral infectivity. J Virol 1989; 63: 2550-2556.
-
(1989)
J Virol
, vol.63
, pp. 2550-2556
-
-
Peng, C.1
Ho, B.K.2
Chang, T.W.3
Chang, N.T.4
-
8
-
-
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
-
9
-
-
0028952146
-
HIV population dynamics in vivo: implications for genetic variation, pathogenesis, and therapy
-
Coffin JM. HIV population dynamics in vivo: implications for genetic variation, pathogenesis, and therapy. Science 1995; 267: 483-489.
-
(1995)
Science
, vol.267
, pp. 483-489
-
-
Coffin, J.M.1
-
10
-
-
0035910029
-
Computational study of protein specificity: the molecular basis of HIV-1 protease drug resistance
-
Wang W, Kollman PA. Computational study of protein specificity: the molecular basis of HIV-1 protease drug resistance. Proc Natl Acad Sci USA 2001; 98: 14937-14942.
-
(2001)
Proc Natl Acad Sci USA
, vol.98
, pp. 14937-14942
-
-
Wang, W.1
Kollman, P.A.2
-
11
-
-
76549102880
-
Detecting and understanding combinatorial mutation patterns responsible for HIV drug resistance
-
Zhang J, Hou T, Wang W, Liu JS. Detecting and understanding combinatorial mutation patterns responsible for HIV drug resistance. Proc Natl Acad Sci USA 2010; 107: 1321-1326.
-
(2010)
Proc Natl Acad Sci USA
, vol.107
, pp. 1321-1326
-
-
Zhang, J.1
Hou, T.2
Wang, W.3
Liu, J.S.4
-
12
-
-
42449147045
-
Evaluating the potency of HIV-1 protease drugs to combat resistance
-
Hou T, McLaughlin WA, Wang W. Evaluating the potency of HIV-1 protease drugs to combat resistance. Proteins 2008; 71: 1163-1174.
-
(2008)
Proteins
, vol.71
, pp. 1163-1174
-
-
Hou, T.1
McLaughlin, W.A.2
Wang, W.3
-
13
-
-
0029151345
-
Kinetic characterization and cross-resistance patterns of HIV-1 protease mutants selected under drug pressure
-
Gulnik SV, Suvorov LI, Liu B, Yu B, Anderson B, Mitsuya H, Erickson JW. Kinetic characterization and cross-resistance patterns of HIV-1 protease mutants selected under drug pressure. Biochem 1995; 34: 9282.
-
(1995)
Biochem
, vol.34
, pp. 9282
-
-
Gulnik, S.V.1
Suvorov, L.I.2
Liu, B.3
Yu, B.4
Anderson, B.5
Mitsuya, H.6
Erickson, J.W.7
-
14
-
-
38349001243
-
Predicting drug-resistant mutations of HIV protease
-
Ishikita H, Warshel A. Predicting drug-resistant mutations of HIV protease. Angew Chem Int Ed Engl 2008; 47: 697-700.
-
(2008)
Angew Chem Int Ed Engl
, vol.47
, pp. 697-700
-
-
Ishikita, H.1
Warshel, A.2
-
15
-
-
8744303696
-
Computational prediction of structure, substrate binding mode, mechanism, and rate for a malaria protease with a novel type of active site
-
Bjelic S, Aqvist J. Computational prediction of structure, substrate binding mode, mechanism, and rate for a malaria protease with a novel type of active site. Biochemistry 2004; 43: 14521-14528.
-
(2004)
Biochemistry
, vol.43
, pp. 14521-14528
-
-
Bjelic, S.1
Aqvist, J.2
-
16
-
-
0036286854
-
The role and perspective of ab initio molecular dynamics in the study of biological systems
-
Carloni P, Rothlisberger U, Parrinello M. The role and perspective of ab initio molecular dynamics in the study of biological systems. Acc Chem Res 2002: 35: 455-464.
-
(2002)
Acc Chem Res
, vol.35
, pp. 455-464
-
-
Carloni, P.1
Rothlisberger, U.2
Parrinello, M.3
-
17
-
-
0036882390
-
Structure and mechanism of the pepsin-like family of aspartic peptidases
-
Dunn BM. Structure and mechanism of the pepsin-like family of aspartic peptidases. Chem Rev 2002; 102: 4431-4458.
-
(2002)
Chem Rev
, vol.102
, pp. 4431-4458
-
-
Dunn, B.M.1
-
18
-
-
0028717766
-
Use of steady state kinetic methods to elucidate the kinetic and chemical mechanisms of retroviral proteases
-
Meek TD, Rodriguez EJ, Angeles TS. Use of steady state kinetic methods to elucidate the kinetic and chemical mechanisms of retroviral proteases. Methods Enzymol 1994; 241: 127-156.
-
(1994)
Methods Enzymol
, vol.241
, pp. 127-156
-
-
Meek, T.D.1
Rodriguez, E.J.2
Angeles, T.S.3
-
19
-
-
0034778987
-
Follow the protons: a low-barrier hydrogen bond unifies the mechanisms of the aspartic proteases
-
Northrop DB. Follow the protons: a low-barrier hydrogen bond unifies the mechanisms of the aspartic proteases. Acc Chem Res 2001: 34: 790-797.
-
(2001)
Acc Chem Res
, vol.34
, pp. 790-797
-
-
Northrop, D.B.1
-
20
-
-
0027525478
-
Use of nitrogen-15 kinetic isotope effects to elucidate details of the chemical mechanism of human immunodeficiency virus 1 protease
-
Rodriguez EJ, Angeles TS, Meek TD. Use of nitrogen-15 kinetic isotope effects to elucidate details of the chemical mechanism of human immunodeficiency virus 1 protease. Biochemistry 1993; 32: 12380-12385.
-
(1993)
Biochemistry
, vol.32
, pp. 12380-12385
-
-
Rodriguez, E.J.1
Angeles, T.S.2
Meek, T.D.3
-
21
-
-
0023434194
-
Binding of a reduced peptide inhibitor to the aspartic proteinase from Rhizopus chinensis: implications for a mechanism of action
-
Suguna K, Padlan EA, Smith CW, Carlson WD, Davies DR. Binding of a reduced peptide inhibitor to the aspartic proteinase from Rhizopus chinensis: implications for a mechanism of action. Proc Natl Acad Sci USA 1987; 84: 7009-7013.
-
(1987)
Proc Natl Acad Sci USA
, vol.84
, pp. 7009-7013
-
-
Suguna, K.1
Padlan, E.A.2
Smith, C.W.3
Carlson, W.D.4
Davies, D.R.5
-
22
-
-
33746869326
-
Catalysis and linear free energy relationships in aspartic proteases
-
Bjelic S, Aqvist J. Catalysis and linear free energy relationships in aspartic proteases. Biochemistry 2006; 45: 7709-7723.
-
(2006)
Biochemistry
, vol.45
, pp. 7709-7723
-
-
Bjelic, S.1
Aqvist, J.2
-
23
-
-
0000728542
-
Microscopic and semimicroscopic calculations of electrostatic energies in proteins by the POLARIS and ENZYMIX programs
-
Lee FS, Chu ZT, Warshel A. Microscopic and semimicroscopic calculations of electrostatic energies in proteins by the POLARIS and ENZYMIX programs. J Comp Chem 1993; 14: 161-185.
-
(1993)
J Comp Chem
, vol.14
, pp. 161-185
-
-
Lee, F.S.1
Chu, Z.T.2
Warshel, A.3
-
24
-
-
0342321950
-
Examining methods for calculations of binding free energies: LRA, LIE, PDLD-LRA, and PDLD/S-LRA calculations of ligands binding to an HIV protease
-
Sham YY, Chu ZT, Tao H, Warshel A. Examining methods for calculations of binding free energies: LRA, LIE, PDLD-LRA, and PDLD/S-LRA calculations of ligands binding to an HIV protease. Proteins Struct Funct Genet 2000; 39: 393-407.
-
(2000)
Proteins Struct Funct Genet
, vol.39
, pp. 393-407
-
-
Sham, Y.Y.1
Chu, Z.T.2
Tao, H.3
Warshel, A.4
-
25
-
-
77951210462
-
Absolute binding free energy calculations: on the accuracy of computational scoring of protein-ligand interactions
-
Singh N, Warshel A. Absolute binding free energy calculations: on the accuracy of computational scoring of protein-ligand interactions. Proteins 2010; 78: 1705-1723.
-
(2010)
Proteins
, vol.78
, pp. 1705-1723
-
-
Singh, N.1
Warshel, A.2
-
27
-
-
0000671518
-
a's of ionizable residues in proteins: semi-microscopic and microscopic approaches
-
a's of ionizable residues in proteins: semi-microscopic and microscopic approaches. J Phys Chem B 1997; 101: 4458-4472.
-
(1997)
J Phys Chem B
, vol.101
, pp. 4458-4472
-
-
Sham, Y.Y.1
Chu, Z.T.2
Warshel, A.3
-
28
-
-
0026596911
-
Calculations of antibody antigen interactions-microscopic and semimicroscopic evaluation of the free-energies of binding of phosphorylcholine analogs to Mcpc603
-
Lee FS, Chu ZT, Bolger MB, Warshel A. Calculations of antibody antigen interactions-microscopic and semimicroscopic 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
-
29
-
-
0032031405
-
Electrostatic contributions to protein-protein binding affinities: application to rap/raf interaction
-
Muegge I, Schweins T, Warshel A. Electrostatic contributions to protein-protein binding affinities: application to rap/raf interaction. Proteins Struct Funct Genet 1998; 30: 407-423.
-
(1998)
Proteins Struct Funct Genet
, vol.30
, pp. 407-423
-
-
Muegge, I.1
Schweins, T.2
Warshel, A.3
-
30
-
-
0031404601
-
A fast estimate of electrostatic group contributions to the free energy of protein-inhibitor binding
-
Muegge I, Tao H, Warshel A. A fast estimate of electrostatic group contributions to the free energy of protein-inhibitor binding. Prot Eng 1997; 10: 1363-1372.
-
(1997)
Prot Eng
, vol.10
, pp. 1363-1372
-
-
Muegge, I.1
Tao, H.2
Warshel, A.3
-
31
-
-
0032560959
-
Continuum solvent studies of the stability of DNA, RNA, and phosphoramidate-DNA helices
-
Srinivasan J, Cheatham TE, Cieplak P, Kollman PA, Case DA. 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
Cheatham, T.E.2
Cieplak, P.3
Kollman, P.A.4
Case, D.A.5
-
32
-
-
28144441347
-
Evaluating the molecular mechanics Poisson-Boltzmann surface area free energy method using a congeneric series of ligands to p38 MAP kinase
-
Pearlman DA. Evaluating the molecular mechanics Poisson-Boltzmann surface area free energy method using a congeneric series of ligands to p38 MAP kinase. J Med Chem 2005; 48: 7796-7807.
-
(2005)
J Med Chem
, vol.48
, pp. 7796-7807
-
-
Pearlman, D.A.1
-
33
-
-
20444377245
-
Validation and use of the MM-PBSA approach for drug discovery
-
Kuhn B, Gerber P, Schulz-gasch T, Stahl M. Validation and use of the MM-PBSA approach for drug discovery. J Med Chem 2005; 48: 4040-4048.
-
(2005)
J Med Chem
, vol.48
, pp. 4040-4048
-
-
Kuhn, B.1
Gerber, P.2
Schulz-gasch, T.3
Stahl, M.4
-
34
-
-
36549094414
-
A surface constrained all-atom solvent model for effective simulations of polar solutions
-
King G, Warshel A. A surface constrained all-atom solvent model for effective simulations of polar solutions. J Chem Phys 1989; 91: 3647-3661.
-
(1989)
J Chem Phys
, vol.91
, pp. 3647-3661
-
-
King, G.1
Warshel, A.2
-
35
-
-
0000115003
-
A local reaction field method for fast evaluation of long-range electrostatic interactions in molecular simulations
-
Lee FS, Warshel A. A local reaction field method for fast evaluation of long-range electrostatic interactions in molecular simulations. J Chem Phys 1992; 97: 3100-3107.
-
(1992)
J Chem Phys
, vol.97
, pp. 3100-3107
-
-
Lee, F.S.1
Warshel, A.2
-
36
-
-
84857784184
-
-
University of Southern California: Los Angeles
-
Chu ZT, Villa J, Strajbl M, Schutz CN, Shurki A, Warshel A. MOLARIS, version 9.06; University of Southern California: Los Angeles, 2006.
-
(2006)
MOLARIS, version 9.06
-
-
Chu, Z.T.1
Villa, J.2
Strajbl, M.3
Schutz, C.N.4
Shurki, A.5
Warshel, A.6
-
37
-
-
0033954256
-
The Protein Data Bank
-
Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE. The Protein Data Bank. Nucleic Acids Res 2000; 28: 235-242.
-
(2000)
Nucleic Acids Res
, vol.28
, pp. 235-242
-
-
Berman, H.M.1
Westbrook, J.2
Feng, Z.3
Gilliland, G.4
Bhat, T.N.5
Weissig, H.6
Shindyalov, I.N.7
Bourne, P.E.8
-
38
-
-
9544235162
-
Cyclic HIV protease inhibitors: synthesis, conformational analysis, P2/P2' structure-activity relationship, and molecular recognition of cyclic ureas
-
Lam PY, Ru Y, Jadhav PK, Aldrich PE, DeLucca GV, Eyermann CJ, Chang CH, Emmett G, Holler ER, Daneker WF, Li L, Confalone PN, McHugh RJ, Han Q, Li R, Markwalder JA, Seitz SP, Sharpe TR, Bacheler LT, Rayner MM, Klabe RM, Shum L, Winslow DL, Kornhauser DM, Hodge CN, et al. Cyclic HIV protease inhibitors: synthesis, conformational analysis, P2/P2' structure-activity relationship, and molecular recognition of cyclic ureas. J Med Chem 1996; 39: 3514-3525.
-
(1996)
J Med Chem
, vol.39
, pp. 3514-3525
-
-
Lam, P.Y.1
Ru, Y.2
Jadhav, P.K.3
Aldrich, P.E.4
DeLucca, G.V.5
Eyermann, C.J.6
Chang, C.H.7
Emmett, G.8
Holler, E.R.9
Daneker, W.F.10
Li, L.11
Confalone, P.N.12
McHugh, R.J.13
Han, Q.14
Li, R.15
Markwalder, J.A.16
Seitz, S.P.17
Sharpe, T.R.18
Bacheler, L.T.19
Rayner, M.M.20
Klabe, R.M.21
Shum, L.22
Winslow, D.L.23
Kornhauser, D.M.24
Hodge, C.N.25
more..
-
39
-
-
0027943157
-
Crystal structure at 1.9-A resolution of human immunodeficiency virus (HIV) II protease complexed with L-735,524, an orally bioavailable inhibitor of the HIV proteases
-
Chen Z, Li Y, Chen E, Hall DL, Darke PL, Culberson C, Shafer JA, Kuo LC. Crystal structure at 1.9-A resolution of human immunodeficiency virus (HIV) II protease complexed with L-735, 524, an orally bioavailable inhibitor of the HIV proteases. J Biol Chem 1994; 269: 26344-26348.
-
(1994)
J Biol Chem
, vol.269
, pp. 26344-26348
-
-
Chen, Z.1
Li, Y.2
Chen, E.3
Hall, D.L.4
Darke, P.L.5
Culberson, C.6
Shafer, J.A.7
Kuo, L.C.8
-
40
-
-
0028968902
-
ABT-538 is a potent inhibitor of human immunodeficiency virus protease and has high oral bioavailability in humans
-
Kempf DJ, Marsh KC, Denissen JF, McDonald E, Vasavanonda S, Flentge CA, Green BE, Fino L, Park CH, Kong XP, et al. ABT-538 is a potent inhibitor of human immunodeficiency virus protease and has high oral bioavailability in humans. Proc Natl Acad Sci USA 1995; 92: 2484-2488.
-
(1995)
Proc Natl Acad Sci USA
, vol.92
, pp. 2484-2488
-
-
Kempf, D.J.1
Marsh, K.C.2
Denissen, J.F.3
McDonald, E.4
Vasavanonda, S.5
Flentge, C.A.6
Green, B.E.7
Fino, L.8
Park, C.H.9
Kong, X.P.10
-
41
-
-
46649092697
-
Effect of flap mutations on structure of HIV-1 protease and inhibition by saquinavir and darunavir
-
Liu F, Kovalevsky AY, Tie Y, Ghosh AK, Harrison RW, Weber IT. Effect of flap mutations on structure of HIV-1 protease and inhibition by saquinavir and darunavir. J Mol Biol 2008; 381: 102-115.
-
(2008)
J Mol Biol
, vol.381
, pp. 102-115
-
-
Liu, F.1
Kovalevsky, A.Y.2
Tie, Y.3
Ghosh, A.K.4
Harrison, R.W.5
Weber, I.T.6
-
42
-
-
0031022510
-
Cyclic urea amides: HIV-1 protease inhibitors with low nanomolar potency against both wild type and protease inhibitor resistant mutants of HIV
-
Jadhav PK, Ala P, Woerner FJ, Chang CH, Garber SS, Anton ED, Bacheler LT. Cyclic urea amides: HIV-1 protease inhibitors with low nanomolar potency against both wild type and protease inhibitor resistant mutants of HIV. J Med Chem 1997; 40: 181-191.
-
(1997)
J Med Chem
, vol.40
, pp. 181-191
-
-
Jadhav, P.K.1
Ala, P.2
Woerner, F.J.3
Chang, C.H.4
Garber, S.S.5
Anton, E.D.6
Bacheler, L.T.7
-
43
-
-
15744375697
-
-
Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Montgomery JA, Vreven JT, Kudin KN, Burant JC, Millam JM, Iyengar SS, Tomasi J, Barone V, Cossi M, Scalmani G, Rega N, Petersson GA, Hada HNM, Ehara M, Toyota K, Fukuda R, Ishida JHM, Nakajima T, Honda Y, Kitao O, Nakai H, Li MKX, Knox JE, Hratchian HP, Cross JB, Adamo C, Gomperts JJR, Stratmann RE, Yazyev O, Austin AJ, Pomelli RCC, Ochterski JW, Ayala PY, Morokuma K, Salvador P, Dannenberg JJ, Zakrzewski VG, Daniels AD, Strain MC, Farkas O, Rabuck AD, Raghavachari K, Foresman JB, Cui Q, Baboul AG, Clifford S, Cioslowski J, Liu G, Liashenko A, Piskorz P, Komaromi I, Fox DJ, Keith T, Al-Laham MA, Peng CY, Challacombe M, Gill PMW, Johnson B, Wong MW, Gonzalez C, Pople JA. Gaussian 03, Revision C.03, 2004.
-
(2004)
Gaussian 03, Revision C.03
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Scuseria, G.E.4
Robb, M.A.5
Cheeseman, J.R.6
Montgomery, J.A.7
Vreven, J.T.8
Kudin, K.N.9
Burant, J.C.10
Millam, J.M.11
Iyengar, S.S.12
Tomasi, J.13
Barone, V.14
Cossi, M.15
Scalmani, G.16
Rega, N.17
Petersson, G.A.18
Hada, H.N.M.19
Ehara, M.20
Toyota, K.21
Fukuda, R.22
Ishida, J.H.M.23
Nakajima, T.24
Honda, Y.25
Kitao, O.26
Nakai, H.27
Li, M.K.X.28
Knox, J.E.29
Hratchian, H.P.30
Cross, J.B.31
Adamo, C.32
Gomperts, J.J.R.33
Stratmann, R.E.34
Yazyev, O.35
Austin, A.J.36
Pomelli, R.C.C.37
Ochterski, J.W.38
Ayala, P.Y.39
Morokuma, K.40
Salvador, P.41
Dannenberg, J.J.42
Zakrzewski, V.G.43
Daniels, A.D.44
Strain, M.C.45
Farkas, O.46
Rabuck, A.D.47
Raghavachari, K.48
Foresman, J.B.49
Cui, Q.50
Baboul, A.G.51
Clifford, S.52
Cioslowski, J.53
Liu, G.54
Liashenko, A.55
Piskorz, P.56
Komaromi, I.57
Fox, D.J.58
Keith, T.59
Al-Laham, M.A.60
Peng, C.Y.61
Challacombe, M.62
Gill, P.M.W.63
Johnson, B.64
Wong, M.W.65
Gonzalez, C.66
Pople, J.A.67
more..
-
46
-
-
4243810035
-
Simulation of enzyme reactions using valence bond force fields and other hybrid quantum/classical approaches
-
Aqvist J, Warshel A. Simulation of enzyme reactions using valence bond force fields and other hybrid quantum/classical approaches. Chem Rev 1993; 93: 2523-2544.
-
(1993)
Chem Rev
, vol.93
, pp. 2523-2544
-
-
Aqvist, J.1
Warshel, A.2
-
47
-
-
78049316762
-
Exploring challenges in rational enzyme design by simulating the catalysis in artificial kemp eliminase
-
Frushicheva MP, Cao J, Chu ZT, Warshel A. Exploring challenges in rational enzyme design by simulating the catalysis in artificial kemp eliminase. Proc Natl Acad Sci USA 2010; 107: 16869-16874.
-
(2010)
Proc Natl Acad Sci USA
, vol.107
, pp. 16869-16874
-
-
Frushicheva, M.P.1
Cao, J.2
Chu, Z.T.3
Warshel, A.4
-
48
-
-
79955625862
-
Challenges and advances in validating enzyme design proposals: the case of kemp eliminase catalysis
-
Frushicheva MP, Cao J, Warshel A. Challenges and advances in validating enzyme design proposals: the case of kemp eliminase catalysis. Biochemistry 2011; 50: 3849-3858.
-
(2011)
Biochemistry
, vol.50
, pp. 3849-3858
-
-
Frushicheva, M.P.1
Cao, J.2
Warshel, A.3
-
49
-
-
65249154106
-
Toward accurate screening in computer-aided enzyme design
-
Roca M, Vardi-Kilshtain A, Warshel A. Toward accurate screening in computer-aided enzyme design. Biochemistry 2009; 48: 3046-3056.
-
(2009)
Biochemistry
, vol.48
, pp. 3046-3056
-
-
Roca, M.1
Vardi-Kilshtain, A.2
Warshel, A.3
-
50
-
-
38549143261
-
Computational design and experimental study of tighter binding peptides to an inactivated mutant of HIV-1 protease
-
Altman MD, Nalivaika EA, Prabu-Jeyabalan M, Schiffer CA, Tidor B. Computational design and experimental study of tighter binding peptides to an inactivated mutant of HIV-1 protease. Proteins 2008; 70: 678-694.
-
(2008)
Proteins
, vol.70
, pp. 678-694
-
-
Altman, M.D.1
Nalivaika, E.A.2
Prabu-Jeyabalan, M.3
Schiffer, C.A.4
Tidor, B.5
-
51
-
-
0032537482
-
Resistance to HIV protease inhibitors: a comparison of enzyme inhibition and antiviral potency
-
Klabe RM, Bacheler LT, Ala PJ, Erickson-Viitanen S, Meek JL. Resistance to HIV protease inhibitors: a comparison of enzyme inhibition and antiviral potency. Biochemistry 1998; 37: 8735-8742.
-
(1998)
Biochemistry
, vol.37
, pp. 8735-8742
-
-
Klabe, R.M.1
Bacheler, L.T.2
Ala, P.J.3
Erickson-Viitanen, S.4
Meek, J.L.5
-
52
-
-
0028903042
-
Beta secondary and solvent deuterium kinetic isotope effects and the mechanisms of base-catalyzed and acid-catalyzed hydrolysis of penicillanic acid
-
Deraniyagala SA, Adediran SA, Pratt RF. Beta secondary and solvent deuterium kinetic isotope effects and the mechanisms of base-catalyzed and acid-catalyzed hydrolysis of penicillanic acid. J Org Chem 1995; 60: 1619-1625.
-
(1995)
J Org Chem
, vol.60
, pp. 1619-1625
-
-
Deraniyagala, S.A.1
Adediran, S.A.2
Pratt, R.F.3
-
53
-
-
0015520416
-
Kinetics and mechanism of decarboxylation of N-arylcarbamates. Evidence for kinetically important zwitterionic carbamic acid species of short lifetime
-
Johnson SL, Morrison DL. Kinetics and mechanism of decarboxylation of N-arylcarbamates. Evidence for kinetically important zwitterionic carbamic acid species of short lifetime. J Am Chem Soc 1972; 94: 1323-1334.
-
(1972)
J Am Chem Soc
, vol.94
, pp. 1323-1334
-
-
Johnson, S.L.1
Morrison, D.L.2
-
54
-
-
0037442916
-
Proton inventory study of the base-catalyzed hydrolysis of formamide. Consideration of the nucleophilic and general base mechanisms
-
Slebocka-Tilk H, Neverov AA, Brown RS. Proton inventory study of the base-catalyzed hydrolysis of formamide. Consideration of the nucleophilic and general base mechanisms. J Am Chem Soc 2003; 125: 1851-1858.
-
(2003)
J Am Chem Soc
, vol.125
, pp. 1851-1858
-
-
Slebocka-Tilk, H.1
Neverov, A.A.2
Brown, R.S.3
-
55
-
-
0029896360
-
Kinetic characterization of human immunodeficiency virus type-1 protease-resistant variants
-
Pazhanisamy S, Stuver CM, Cullinan AB, Margolin N, Rao BG, Livingston DJ. Kinetic characterization of human immunodeficiency virus type-1 protease-resistant variants. J Biol Chem 1996; 271: 17979-17985.
-
(1996)
J Biol Chem
, vol.271
, pp. 17979-17985
-
-
Pazhanisamy, S.1
Stuver, C.M.2
Cullinan, A.B.3
Margolin, N.4
Rao, B.G.5
Livingston, D.J.6
-
56
-
-
0030938867
-
Escape mutants of HIV-1 proteinase: enzymic efficiency and susceptibility to inhibition
-
Wilson SI, Phylip LH, Mills JS, Gulnik SV, Erickson JW, Dunn BM, Kay J. Escape mutants of HIV-1 proteinase: enzymic efficiency and susceptibility to inhibition. Biochim Biophys Acta 1997; 1339: 113-125.
-
(1997)
Biochim Biophys Acta
, vol.1339
, pp. 113-125
-
-
Wilson, S.I.1
Phylip, L.H.2
Mills, J.S.3
Gulnik, S.V.4
Erickson, J.W.5
Dunn, B.M.6
Kay, J.7
-
57
-
-
0030584674
-
Electrostatic control of GTP and GDP binding in the oncoprotein p21 ras
-
Muegge I, Schweins T, Langen R, Warshel A. Electrostatic control of GTP and GDP binding in the oncoprotein p21 ras. Structure 1996; 4: 475-489.
-
(1996)
Structure
, vol.4
, pp. 475-489
-
-
Muegge, I.1
Schweins, T.2
Langen, R.3
Warshel, A.4
-
58
-
-
33745052090
-
Simulating the effect of DNA polymerase mutations on transition-state energetics and fidelity: evaluating amino acid group contribution and allosteric coupling for ionized residues in human pol b
-
Xiang Y, Oelschlaeger P, Florian J, Goodman MF, Warshel A. Simulating the effect of DNA polymerase mutations on transition-state energetics and fidelity: evaluating amino acid group contribution and allosteric coupling for ionized residues in human pol b. Biochemistry 2006; 45: 7036-7048.
-
(2006)
Biochemistry
, vol.45
, pp. 7036-7048
-
-
Xiang, Y.1
Oelschlaeger, P.2
Florian, J.3
Goodman, M.F.4
Warshel, A.5
-
59
-
-
77951241004
-
Multiscale simulations of protein landscapes: using coarse-grained models as reference potentials to full explicit models
-
Messer BM, Roca M, Chu ZT, Vicatos S, Kilshtain AV, Warshel A. Multiscale simulations of protein landscapes: using coarse-grained models as reference potentials to full explicit models. Proteins 78: 1212-1227.
-
Proteins
, vol.78
, pp. 1212-1227
-
-
Messer, B.M.1
Roca, M.2
Chu, Z.T.3
Vicatos, S.4
Kilshtain, A.V.5
Warshel, A.6
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