-
1
-
-
0028918401
-
A proficient enzyme
-
A. Radzicka and R. A. Wolfenden, A proficient enzyme, Science 267(1995), pp. 90-93.
-
(1995)
Science
, vol.267
, pp. 90-93
-
-
Radzicka, A.1
Wolfenden, R.A.2
-
3
-
-
43449098518
-
Kemp elimination catalysts by computational enzyme design
-
D. Rothlisberger, O. Khersonsky, A. M. Wollacott, L. Jiang, J. Dechancie, J. Betker, J. L. Gallaher, E. A. Althoff, A. Zanghellini, O. Dym, S. Albeck, K. N. Houk, D. S. Tawfik, and D. Baker, Kemp elimination catalysts by computational enzyme design, Nature 453(2008), pp. 109-195.
-
(2008)
Nature
, vol.453
, pp. 109-195
-
-
Rothlisberger, D.1
Khersonsky, O.2
Wollacott, A.M.3
Jiang, L.4
Dechancie, J.5
Betker, J.6
Gallaher, J.L.7
Althoff, E.A.8
Zanghellini, A.9
Dym, O.10
Albeck, S.11
Houk, K.N.12
Tawfik, D.S.13
Baker, D.14
-
5
-
-
40449116114
-
De novo computational design of retro-aldol enzymes
-
DOI 10.1126/science.1152692
-
L. Jiang, E. A. Althoff, F. R. Clemente, L. Doyle, D. Rothlisberger, A. Zanghellini, J. L. Gallaher, J. Betker, F. Tanaka, C. F. Barbas, III, D. Hilvert, K. N. Houk, B. L. Stoddard, and D. Baker, De novo computational design of retro-aldol enzymes, Science 319(2008), pp. 1387-1391. (Pubitemid 351354873)
-
(2008)
Science
, vol.319
, Issue.5868
, pp. 1387-1391
-
-
Jiang, L.1
Althoff, E.A.2
Clemente, F.R.3
Doyle, L.4
Rothlisberger, D.5
Zanghellini, A.6
Gallaher, J.L.7
Betker, J.L.8
Tanaka, F.9
Barbas III, C.F.10
Hilvert, D.11
Houk, K.N.12
Stoddard, B.L.13
Baker, D.14
-
6
-
-
34249040518
-
Protein design: Reengineering Cellular Retinoic Acid Binding Protein II into a rhodopsin protein mimic
-
DOI 10.1021/ja067546r
-
C. Vasileiou, S. Vaezeslami, R. M. Crist, M. Rabado-Smith, J. H. Geiger, and B. Borthan, Protein design: Reengineering cellular retinoic acid binding protein II into a Rhodopsin protein mimic, J. Am. Chem. Soc. 129(2007), pp. 6140-6148. (Pubitemid 46786805)
-
(2007)
Journal of the American Chemical Society
, vol.129
, Issue.19
, pp. 6140-6148
-
-
Vasileiou, C.1
Vaezeslami, S.2
Crist, R.M.3
Rabago-Smith, M.4
Geiger, J.H.5
Borhan, B.6
-
7
-
-
0030978103
-
Construction of a catalytically active iron superoxide dismutase by rational protein design
-
DOI 10.1073/pnas.94.11.5562
-
A. L. Pinto, H. W. Hellinga, and J. P. Caradonna, Construction of a catalytically active iron superoxide dismutase by rational protein design, Proc. Natl Acad. Sci. USA 94(1997), pp. 5562-5567. (Pubitemid 27241809)
-
(1997)
Proceedings of the National Academy of Sciences of the United States of America
, vol.94
, Issue.11
, pp. 5562-5567
-
-
Pinto, A.L.1
Hellinga, H.W.2
Caradonna, J.P.3
-
9
-
-
0033791659
-
Critical analysis of antibody catalysis
-
D. Hilvert, Critical analysis of antibody catalysis, Annu. Rev. Biochem. 69(2000), pp. 751-793.
-
(2000)
Annu. Rev. Biochem.
, vol.69
, pp. 751-793
-
-
Hilvert, D.1
-
10
-
-
0025730616
-
At the crossroads of chemistry and immunology: Catalytic antibodies
-
R. A. Lerner, S. J. Benkovic, and P. G. Schultz, At the crossroads of chemistry and immunology: Catalytic antibodies, Science 252(1991), pp. 659-667. (Pubitemid 21916986)
-
(1991)
Science
, vol.252
, Issue.5006
, pp. 659-667
-
-
Lerner, R.A.1
Benkovic, S.J.2
Schultz, P.G.3
-
11
-
-
0029920337
-
Protein design automation
-
B. I. Dahiyat and S. L. Mayo, Protein design automation, Protein Sci. 5(1996), pp. 895-903. (Pubitemid 26139177)
-
(1996)
Protein Science
, vol.5
, Issue.5
, pp. 895-903
-
-
Dahiyat, B.I.1
Mayo, S.L.2
-
12
-
-
33751525692
-
New algorithms and an in silico benchmark for computational enzyme design
-
DOI 10.1110/ps.062353106
-
A. Zanghellini, L. Jiang, A. M. Wollacott, G. Cheng, J. Meiler, E. A. Althoff, D. Rothlisberger, and D. Baker, New algorithms and an in silico benchmark for computational enzyme design, Protein Sci. 15(2006), pp. 2785-2794. (Pubitemid 44833759)
-
(2006)
Protein Science
, vol.15
, Issue.12
, pp. 2785-2794
-
-
Zanghellini, A.1
Jiang, L.2
Wollacott, A.M.3
Cheng, G.4
Meiler, J.5
Althoff, E.A.6
Rothlisberger, D.7
Baker, D.8
-
13
-
-
0037439841
-
Catalysis on the coastline: Theozyme, molecular dynamics, and free energy perturbation analysis of antibody 21D8 catalysis of the decarboxylation of 5-nitro-3-carboxybenzisoxazole
-
G. Ujaque, D. J. Tantillo, Y. Hu, K. N. Houk, K. Hotta, and D. Hilvert, Catalysis on the coastline: Theozyme, molecular dynamics, and free energy perturbation analysis of antibody 21D8 catalysis of the decarboxylation of 5-nitro-3-carboxybenzisoxazole, J. Comput. Chem. 24(2002), pp. 98-110.
-
(2002)
J. Comput. Chem.
, vol.24
, pp. 98-110
-
-
Ujaque, G.1
Tantillo, D.J.2
Hu, Y.3
Houk, K.N.4
Hotta, K.5
Hilvert, D.6
-
14
-
-
0028869408
-
Large rate accelerations in antibody catalysis by strategic use of haptenic charge
-
S. N. Thorn, R. G. Daniels, M.-T. M. Auditor, and D. Hilvert, Large rate accelerations in antibody catalysis by strategic use of haptenic charge, Nature 373(1995), pp. 228-230.
-
(1995)
Nature
, vol.373
, pp. 228-230
-
-
Thorn, S.N.1
Daniels, R.G.2
Auditor, M.M.-T.3
Hilvert, D.4
-
15
-
-
13644271603
-
Positional ordering of reacting groups contributes significantly to the efficiency of proton transfer at an antibody active site
-
DOI 10.1021/ja044647l
-
F. P. Seeback and D. Hilvert, Positional ordering of reacting groups contributes significantly to the efficiency of proton transfer at an antibody active site, J. Am. Chem. Soc. 127(2005), pp. 1307-1312. (Pubitemid 40228701)
-
(2005)
Journal of the American Chemical Society
, vol.127
, Issue.4
, pp. 1307-1312
-
-
Seebeck, F.P.1
Hilvert, D.2
-
16
-
-
84961983492
-
Nonspecific medium effects versus specific group positioning in the antibody and albumin catalysis of the base-promoted ring-opening reactions of benzisoxazoles
-
DOI 10.1021/ja0490727
-
Y. Hu, K. N. Houk, K. Kikuchi, K. Hotta, and D. Hilvert, Nonspecific medium effects versus specific group positioning in the antibody and albumin catalysis of the base-promoted ring-opening reactions of benzisoxazoles, J. Am. Chem. Soc. 126(2004), pp. 8197-8205. (Pubitemid 38878965)
-
(2004)
Journal of the American Chemical Society
, vol.126
, Issue.26
, pp. 8197-8205
-
-
Hu, Y.1
Houk, K.N.2
Kikuchi, K.3
Hotta, K.4
Hilvert, D.5
-
17
-
-
77649271939
-
Evolutionary optimization of computationally designed enzymes: Kemp eliminases of the KE07 series
-
O. Khersonsky, D. Rothlisberger, O. Dym, S. Albeck, C. J. Jackson, D. Baker, and D. S. Tawfik, Evolutionary optimization of computationally designed enzymes: Kemp eliminases of the KE07 series, J. Mol. Biol. 396(2010), pp. 1025-1042.
-
(2010)
J. Mol. Biol.
, vol.396
, pp. 1025-1042
-
-
Khersonsky, O.1
Rothlisberger, D.2
Dym, O.3
Albeck, S.4
Jackson, C.J.5
Baker, D.6
Tawfik, D.S.7
-
18
-
-
17044431448
-
Structural origins of efficient proton abstraction from carbon by a catalytic antibody
-
E. W. Debler, S. Ito, F. P. Seebeck, A. Heine, D. Hilvert, and I. A. Wilson, Structural origins of efficient proton abstraction from carbon by a catalytic antibody, Proc. Natl Acad. Sci. USA 102(2005), pp. 4984-4989.
-
(2005)
Proc. Natl. Acad. Sci. USA
, vol.102
, pp. 4984-4989
-
-
Debler, E.W.1
Ito, S.2
Seebeck, F.P.3
Heine, A.4
Hilvert, D.5
Wilson, I.A.6
-
19
-
-
33846464645
-
Bifunctional catalysis of proton transfer at an antibody active site
-
DOI 10.1021/ja066578b
-
R. Muller, E. W. Debler, M. Steinmann, F. P. Seeback, I. A. Wilson, and D. Hilvert, Bifunctional catalysis of proton transfer at an antibody active site, J. Am. Chem. Soc. 129(2007), pp. 460-461. (Pubitemid 46147726)
-
(2007)
Journal of the American Chemical Society
, vol.129
, Issue.3
, pp. 460-461
-
-
Muller, R.1
Debler, E.W.2
Steinmann, M.3
Seebeck, F.P.4
Wilson, I.A.5
Hilvert, D.6
-
20
-
-
0035188466
-
Catalytic and binding poly-reactivities shared by two unrelated proteins: The potential role of promiscuity in enzyme evolution
-
DOI 10.1110/ps.ps.14601
-
L. C. James and D. S. Tawfik, Catalytic and binding poly-reactivities shared by two unrelated proteins: The potential role of promiscuity in enzyme evolution, Protein Sci. 10(2001), pp. 2600-2607. (Pubitemid 33091583)
-
(2001)
Protein Science
, vol.10
, Issue.12
, pp. 2600-2607
-
-
James, L.C.1
Tawfik, D.S.2
-
21
-
-
56749170877
-
Catalytic mechanism and performance of computationally designed enzymes for Kemp elimination
-
A. N. Alexandrova, D. Rothlisberger, D. Baker, and W. L. Jorgensen, Catalytic mechanism and performance of computationally designed enzymes for Kemp elimination, J. Am. Chem. Soc. 130(2008), pp. 15907-15915.
-
(2008)
J. Am. Chem. Soc.
, vol.130
, pp. 15907-15915
-
-
Alexandrova, A.N.1
Rothlisberger, D.2
Baker, D.3
Jorgensen, W.L.4
-
22
-
-
61949243531
-
Origin of the activity drop with the E50D variant of catalytic antibody 34E4 for Kemp elimination
-
A. N. Alexandrova and W. L. Jorgensen, Origin of the activity drop with the E50D variant of catalytic antibody 34E4 for Kemp elimination, J. Phys. Chem. B 113(2009), pp. 497-504.
-
(2009)
J. Phys. Chem. B
, vol.113
, pp. 497-504
-
-
Alexandrova, A.N.1
Jorgensen, W.L.2
-
23
-
-
0029988963
-
Transition state of the base-promoted ring-opening of isoxazoles. Theoretical prediction of catalytic functionalities and design of haptens for antibody production
-
DOI 10.1021/ja953550j
-
J. Na, K. N. Houk, and D. Hilvert, Transition state of the basepromoted ring-opening of isoxazoles. Theoretical prediction of catalytic functionalities and design of haptens for antibody production, J. Am. Chem. Soc. 118(1996), pp. 6462-6471. (Pubitemid 26247700)
-
(1996)
Journal of the American Chemical Society
, vol.118
, Issue.27
, pp. 6462-6471
-
-
Na, J.1
Houk, K.N.2
Hilvert, D.3
-
24
-
-
77956357583
-
Evaluation and ranking of enzyme designs
-
G. Kiss, D. Rothlisberger, D. Baker, and K. N. Houk, Evaluation and ranking of enzyme designs, Protein Sci. 19(2010), pp. 1760-1773.
-
(2010)
Protein Sci.
, vol.19
, pp. 1760-1773
-
-
Kiss, G.1
Rothlisberger, D.2
Baker, D.3
Houk, K.N.4
-
25
-
-
85080843151
-
Optimization of the in silico designed Kemp eliminase KE70 by computational design and directed evolution
-
in press
-
O. Khersonsky, D. Rothlisberger, A. M. Wollacott, P. Murphy, O. Dym, S. Albeck, G. Kiss, K. N. Houk, D. Baker, and D. S. Tawfik, Optimization of the in silico designed Kemp eliminase KE70 by computational design and directed evolution, J. Mol. Biol. (in press).
-
J. Mol. Biol.
-
-
Khersonsky, O.1
Rothlisberger, D.2
Wollacott, A.M.3
Murphy, P.4
Dym, O.5
Albeck, S.6
Kiss, G.7
Houk, K.N.8
Baker, D.9
Tawfik, D.S.10
-
26
-
-
70449568876
-
Role of water in the multifaceted catalytic antibody 4B2 for allylic isomerization and Kemp elimination reactions
-
O. Acevedo, Role of water in the multifaceted catalytic antibody 4B2 for allylic isomerization and Kemp elimination reactions, J. Phys. Chem. B 113(2009), pp. 15372-15381.
-
(2009)
J. Phys. Chem. B
, vol.113
, pp. 15372-15381
-
-
Acevedo, O.1
-
27
-
-
78049316762
-
Exploring challenges in rational enzyme design by simulating the catalysis in artificial kemp eliminase
-
M. P. Frushicheva, J. Cao, Z. T. Chu, and A. Warshel, Exploring challenges in rational enzyme design by simulating the catalysis in artificial kemp eliminase, Proc. Natl Acad. Sci. USA 107(2010), pp. 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
-
28
-
-
70349632843
-
The influence of protein dynamics on the success of computational enzyme design
-
J. Z. Ruscio, J. E. Kohn, K. A. Ball, and T. Head-Gordon, The influence of protein dynamics on the success of computational enzyme design, J. Am. Chem. Soc. 131(2009), pp. 14111-14115.
-
(2009)
J. Am. Chem. Soc.
, vol.131
, pp. 14111-14115
-
-
Ruscio, J.Z.1
Kohn, J.E.2
Ball, K.A.3
Head-Gordon, T.4
-
29
-
-
34548445989
-
How similar are enzyme active site geometries derived from quantum mechanical theozymes to crystal structures of enzyme-inhibitor complexes? Implications for enzyme design
-
DOI 10.1110/ps.072963707
-
J. Dechancie, F. R. Clemente, A. J. T. Smith, H. Gunaydin, Y.-L. Zhao, X. Zhang, and K. N. Houk, How similar are enzyme active site geometries derived from quantum mechanical theozymes to crystal structures of enzyme-inhibitor complexes? Implications for enzyme design, Protein Sci. 16(2007), pp. 1851-1866. (Pubitemid 47367108)
-
(2007)
Protein Science
, vol.16
, Issue.9
, pp. 1851-1866
-
-
DeChancie, J.1
Clemente, F.R.2
Smith, A.J.T.3
Gunaydin, H.4
Zhao, Y.-L.5
Zhang, X.6
Houk, K.N.7
-
30
-
-
0032253961
-
Theozymes and compuzymes: Theoretical models for biological catalysis
-
D. J. Tantillo, J. Chen, and K. N. Houk, Theozymes and compuzymes: Theoretical models for biological catalysis, Curr. Opin. Chem. Biol. 2(1998), pp. 743-750. (Pubitemid 128646745)
-
(1998)
Current Opinion in Chemical Biology
, vol.2
, Issue.6
, pp. 743-750
-
-
Tantillo, D.J.1
Chen, J.2
Houk, K.N.3
-
32
-
-
0000189651
-
Density-functional thermochemistry. III. The role of exact exchange
-
A. D. Becke, Density-functional thermochemistry. III. The role of exact exchange, J. Chem. Phys. 98(1993), pp. 5648-5652.
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 5648-5652
-
-
Becke, A.D.1
-
33
-
-
23244460838
-
Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation
-
J. P. Perdew, J. A. Chevary, S. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais, Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation, Phys. Rev. B 46(1992), pp. 6671-6687.
-
(1992)
Phys. Rev. B
, vol.46
, pp. 6671-6687
-
-
Perdew, J.P.1
Chevary, J.A.2
Vosko, S.3
Jackson, K.A.4
Pederson, M.R.5
Singh, D.J.6
Fiolhais, C.7
-
34
-
-
25044455217
-
MP2 energy evaluation by direct methods
-
M. Head-Gordon, J. A. Pople, and M. J. Frisch, MP2 energy evaluation by direct methods, Chem. Phys. Lett. 153(1988), pp. 503-506.
-
(1988)
Chem. Phys. Lett.
, vol.153
, pp. 503-506
-
-
Head-Gordon, M.1
Pople, J.A.2
Frisch, M.J.3
-
35
-
-
0001006433
-
Direct MP2 gradient method
-
M. J. Frisch, M. Head-Gordon, and J. A. Pople, Direct MP2 gradient method, Chem. Phys. Lett. 166(1990), pp. 275-280.
-
(1990)
Chem. Phys. Lett.
, vol.166
, pp. 275-280
-
-
Frisch, M.J.1
Head-Gordon, M.2
Pople, J.A.3
-
36
-
-
0004214970
-
Semi-direct algorithms for the MP2 energy and gradient
-
M. J. Frisch, M. Head-Gordon, and J. A. Pople, Semi-direct algorithms for the MP2 energy and gradient, Chem. Phys. Lett. 166(1990), pp. 281-289.
-
(1990)
Chem. Phys. Lett.
, vol.166
, pp. 281-289
-
-
Frisch, M.J.1
Head-Gordon, M.2
Pople, J.A.3
-
37
-
-
75749083809
-
-
Gaussian, Inc: Wallingford CT
-
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox. Gaussian 09, Revision A.02, Gaussian, Inc: Wallingford CT, 2009.
-
(2009)
Gaussian 09, Revision A.02
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Scuseria, G.E.4
Robb, M.A.5
Cheeseman, J.R.6
Scalmani, G.7
Barone, V.8
Mennucci, B.9
Petersson, G.A.10
Nakatsuji, H.11
Caricato, M.12
Li, X.13
Hratchian, H.P.14
Izmaylov, A.F.15
Bloino, J.16
Zheng, G.17
Sonnenberg, J.L.18
Hada, M.19
Ehara, M.20
Toyota, K.21
Fukuda, R.22
Hasegawa, J.23
Ishida, M.24
Nakajima, T.25
Honda, Y.26
Kitao, O.27
Nakai, H.28
Vreven, T.29
Montgomery Jr., J.A.30
Peralta, J.E.31
Ogliaro, F.32
Bearpark, M.33
Heyd, J.J.34
Brothers, E.35
Kudin, K.N.36
Staroverov, V.N.37
Kobayashi, R.38
Normand, J.39
Raghavachari, K.40
Rendell, A.41
Burant, J.C.42
Iyengar, S.S.43
Tomasi, J.44
Cossi, M.45
Rega, N.46
Millam, J.M.47
Klene, M.48
Knox, J.E.49
Cross, J.B.50
Bakken, V.51
Adamo, C.52
Jaramillo, J.53
Gomperts, R.54
Stratmann, R.E.55
Yazyev, O.56
Austin, A.J.57
Cammi, R.58
Pomelli, C.59
Ochterski, J.W.60
Martin, R.L.61
Morokuma, K.62
Zakrzewski, V.G.63
Voth, G.A.64
Salvador, P.65
Dannenberg, J.J.66
Dapprich, S.67
Daniels, A.D.68
Farkas, O.69
Foresman, J.B.70
Ortiz, J.V.71
Cioslowski, J.72
Fox, D.J.73
more..
-
38
-
-
0345306764
-
Design of a novel globular protein fold with atomic-level accuracy
-
B. Kuhlman, G. Dantas, G. C. Ireton, B. Varani, B. L. Stoddard, and D. Baker, Design of a novel globular protein fold with atomic-level accuracy, Science (2003), p. 302.
-
(2003)
Science
, pp. 302
-
-
Kuhlman, B.1
Dantas, G.2
Ireton, G.C.3
Varani, B.4
Stoddard, B.L.5
Baker, D.6
-
39
-
-
33750056673
-
ROSETTALIGAND: Protein-small molecule docking with full side-chain flexibility
-
DOI 10.1002/prot.21086
-
J. Meiler and D. Baker, ROSETTALIGAND: Protein-small molecule docking with full side-chain flexibility, Proteins 65(2006), pp. 538-548. (Pubitemid 44583205)
-
(2006)
Proteins: Structure, Function and Genetics
, vol.65
, Issue.3
, pp. 538-548
-
-
Meiler, J.1
Baker, D.2
-
40
-
-
20944439713
-
Influence of inter- and intramolecular hydrogen bonding on kemp decarboxylations from QM/MM simulations
-
DOI 10.1021/ja051793y
-
O. Acevedo and W. L. Jorgensen, Influence of inter-and intramolecular hydrogen bonding on Kemp decarboxylations from QM/MM simulations, J. Am. Chem. Soc. 127(2005), pp. 8829-8834. (Pubitemid 40868265)
-
(2005)
Journal of the American Chemical Society
, vol.127
, Issue.24
, pp. 8829-8834
-
-
Acevedo, O.1
Jorgensen, W.L.2
-
41
-
-
0041387567
-
A large scale test of computational protein design: Folding and stability of nine completely redesigned globular proteins
-
DOI 10.1016/S0022-2836(03)00888-X
-
G. Dantas, B. Kuhlman, D. Callender, M. Wong, and D. Baker, A large scale test of computational protein design: Folding and stability of nine completely redesigned globular proteins, J. Mol. Biol. 332(2003), pp. 449-460. (Pubitemid 37013512)
-
(2003)
Journal of Molecular Biology
, vol.332
, Issue.2
, pp. 449-460
-
-
Dantas, G.1
Kuhlman, B.2
Callender, D.3
Wong, M.4
Baker, D.5
-
42
-
-
8344258212
-
Monte Carlo backbone sampling for nucleic acids using concerted rotations including variable bond angles
-
J. P. Ulmschneider and W. L. Jorgensen, Monte Carlo backbone sampling for nucleic acids using concerted rotations including variable bond angles, J. Phys. Chem. B 108(2004), pp. 16883-16892.
-
(2004)
J. Phys. Chem. B
, vol.108
, pp. 16883-16892
-
-
Ulmschneider, J.P.1
Jorgensen, W.L.2
-
43
-
-
1242314248
-
Polypeptide folding using Monte Carlo sampling, concerted rotation, and continum solvation
-
J. P. Ulmschneider and W. L. Jorgensen, Polypeptide folding using Monte Carlo sampling, concerted rotation, and continum solvation, J. Am. Chem. Soc. 126(2004), pp. 1849-1857. (Pubitemid 38222770)
-
(2004)
Journal of the American Chemical Society
, vol.126
, Issue.6
, pp. 1849-1857
-
-
Ulmschneider, J.P.1
Jorgensen, W.L.2
-
45
-
-
23944480351
-
Simple but predictive protein models
-
DOI 10.1016/j.tibtech.2005.07.001, PII S0167779905001903
-
F. Ding and N. V. Dokholyan, Simple but predictive protein models, Trends Biotechnol. 23(2005), pp. 450-455. (Pubitemid 41188243)
-
(2005)
Trends in Biotechnology
, vol.23
, Issue.9
, pp. 450-455
-
-
Ding, F.1
Dokholyan, N.V.2
-
46
-
-
29044442254
-
Molecular modeling of organic and biomolecular systems using BOSS and MCPRO
-
DOI 10.1002/jcc.20297
-
W. L. Jorgensen and J. Tirado-Rives, Molecular modeling of organic and biomolecular systems using BOSS and MCPRO, J. Comput. Chem. 26(2005), pp. 1689-1700. (Pubitemid 43076181)
-
(2005)
Journal of Computational Chemistry
, vol.26
, Issue.16
, pp. 1689-1700
-
-
Jorgensen, W.L.1
Tirado-Rives, J.2
-
47
-
-
0036889839
-
PDDG/PM3 and PDDG/MNDO: Improved semiempirical methods
-
DOI 10.1002/jcc.10162
-
M. P. Repasky, J. Chandrasekhar, and W. L. Jorgensen, DDG/PM3 and PDDG/MNDO: Improved semiempirical methods, J. Comput. Chem. 23(2002), pp. 1601-1622. (Pubitemid 35330859)
-
(2002)
Journal of Computational Chemistry
, vol.23
, Issue.16
, pp. 1601-1622
-
-
Repasky, M.P.1
Chandrasekhar, J.2
Jorgensen, W.L.3
-
48
-
-
0347024882
-
Extension of the PDDG/PM3 and PDDG/MNDO semiempirical molecular orbital methods to halogens
-
I. Tubert-Brohman, C. R. W. Guimaraes, M. P. Repasky, and W. L. Jorgensen, Extension of the PDDG/PM3 and PDDG/MNDO semiempirical molecular orbital methods to halogens, J. Comput. Chem. 25(2004), pp. 138-150.
-
(2004)
J. Comput. Chem.
, vol.25
, pp. 138-150
-
-
Tubert-Brohman, I.1
Guimaraes, C.R.W.2
Repasky, M.P.3
Jorgensen, W.L.4
-
49
-
-
0029912748
-
Development and testing of the OPLS all-atom force field on conformational energetics and properties of organic liquids
-
DOI 10.1021/ja9621760, PII S0002786396021762
-
W. L. Jorgensen, D. S. Maxwell, and J. Tirado-Rives, Development and testing of the OPLS all-atom force field on conformational energetics and properties of organic liquids, J. Am. Chem. Soc. 118(1996), pp. 11225-11236. (Pubitemid 26399746)
-
(1996)
Journal of the American Chemical Society
, vol.118
, Issue.45
, pp. 11225-11236
-
-
Jorgensen, W.L.1
Maxwell, D.S.2
Tirado-Rives, J.3
-
50
-
-
0004016501
-
Comparison of simple potential functions for simulating liquid water
-
W. L. Jorgensen, J. Chandrasekhar, J. D. Madure, W. Impey, and M. L. Klein, Comparison of simple potential functions for simulating liquid water, J. Chem. Phys. 79(1983), pp. 926-935.
-
(1983)
J. Chem. Phys.
, vol.79
, pp. 926-935
-
-
Jorgensen, W.L.1
Chandrasekhar, J.2
Madure, J.D.3
Impey, W.4
Klein, M.L.5
-
51
-
-
0000035913
-
Temperature dependence of TIP3P, SPC, and TIP4P water from NPT Monte Carlo simulations: Seeking temperatures of maximum density
-
W. L. Jorgensen and C. Jenson, Temperature dependence of TIP3P, SPC, and TIP4P water from NPT Monte Carlo simulations: Seeking a temperature of maximum density, J. Comput. Chem. 19(1998), pp. 1179-1186. (Pubitemid 128604734)
-
(1998)
Journal of Computational Chemistry
, vol.19
, Issue.10
, pp. 1179-1186
-
-
Jorgensen, W.L.1
Jenson, C.2
-
52
-
-
33845923661
-
Elucidation of hydrolysis mechanisms for fatty acid amide hydrolase and its Lys142Ala variant via QM/MM simulations
-
DOI 10.1021/ja065863s
-
I. Tubert-Brohman, O. Acevedo, and W. L. Jorgensen, Elucidation of hydrolysis mechanisms for fatty acid amide hydrolase and its Lys142Ala variant via QM/MM simulations, J. Am. Chem. Soc. 128(2006), pp. 16904-16913. (Pubitemid 46032766)
-
(2006)
Journal of the American Chemical Society
, vol.128
, Issue.51
, pp. 16904-16913
-
-
Tubert-Brohman, I.1
Acevedo, O.2
Jorgensen, W.L.3
-
53
-
-
0030798274
-
Catalysis of the Kemp elimination by antibodies elicited against a cationic hapten
-
DOI 10.1016/S0960-894X(97)10003-8, PII S0960894X97100038
-
A. Genre-Grandpierre, C. Tellier, M. Loirat, D. Blanchard, D. R. W. Hodgson, H. Hollfelder, and A. J. Kirby, Catalysis of the Kemp elimination by antibodies elicited against a cationic hapten, Bioorg. Med. Chem. Lett. 7(1997), pp. 2497-2502. (Pubitemid 27438185)
-
(1997)
Bioorganic and Medicinal Chemistry Letters
, vol.7
, Issue.19
, pp. 2497-2502
-
-
Genre-Grandpierre, A.1
Tellier, C.2
Loirat, M.-J.3
Blanchard, D.4
Hodgson, D.R.W.5
Hollfelder, F.6
Kirby, A.J.7
-
54
-
-
33747131400
-
Toward bifunctional antibody catalysis
-
DOI 10.1016/j.bmc.2006.05.071, PII S096808960600438X, Tetrahedron Prize for Creativity in Organic Chemistry 2005: B. Giese
-
K. Kikuchi, R. B. Hannak, M.-J. Guo, A. J. Kirby, and D. Hilvert, Toward bifunctional antibody catalysis, Bioorg. Med. Chem. 14(2006), pp. 6189-6196. (Pubitemid 44224087)
-
(2006)
Bioorganic and Medicinal Chemistry
, vol.14
, Issue.18
, pp. 6189-6196
-
-
Kikuchi, K.1
Hannak, R.B.2
Guo, M.-J.3
Kirby, A.J.4
Hilvert, D.5
-
55
-
-
0029810652
-
Albumin-catalyzed proton transfer
-
D. Hilvert, Albumin-catalyzed proton transfer, J. Am. Chem. Soc. 118(1996), p. 8184.
-
(1996)
J. Am. Chem. Soc.
, vol.118
, pp. 8184
-
-
Hilvert, D.1
-
56
-
-
23444450226
-
Semi-rational approaches to engineering enzyme activity: Combining the benefits of directed evolution and rational design
-
DOI 10.1016/j.copbio.2005.06.004, PII S0958166905000959, Protein Technologies and Commercial Enzymes
-
R. A. Chica, N. Doucet, and J. N. Pelletier, Engineering enzyme activity by semi-rational approaches: Combining the benefits of directed evolution and rational design, Curr. Opin. Chem. Biol. 16(2005), pp. 378-384. (Pubitemid 41111523)
-
(2005)
Current Opinion in Biotechnology
, vol.16
, Issue.4
, pp. 378-384
-
-
Chica, R.A.1
Doucet, N.2
Pelletier, J.N.3
|