-
1
-
-
0024298964
-
-
Kraut, J. Science 1988, 242, 533-540.
-
(1988)
Science
, vol.242
, pp. 533-540
-
-
Kraut, J.1
-
2
-
-
0024713705
-
-
Warshel, A.; Aqvist, J.; Creighton, S. Proc. Natl. Acad. Sci. U.S.A. 1989, 86, 5820-5824.
-
(1989)
Proc. Natl. Acad. Sci. U.S.A.
, vol.86
, pp. 5820-5824
-
-
Warshel, A.1
Aqvist, J.2
Creighton, S.3
-
3
-
-
0025763437
-
-
Knowles, J. R. Nature 1991, 350, 121-124.
-
(1991)
Nature
, vol.350
, pp. 121-124
-
-
Knowles, J.R.1
-
7
-
-
12644303230
-
-
Babbitt, P. C.; Hasson, M. S.; Wedekind, J. E.; Palmer, D. R. J.; Barrett, W. C.; Reed, G. H.; Ringe, I. R. D.; Kenyon, G. L.; Gerlt, J. A. Biochemistry 1996, 35, 16489-16501.
-
(1996)
Biochemistry
, vol.35
, pp. 16489-16501
-
-
Babbitt, P.C.1
Hasson, M.S.2
Wedekind, J.E.3
Palmer, D.R.J.4
Barrett, W.C.5
Reed, G.H.6
Ringe, I.R.D.7
Kenyon, G.L.8
Gerlt, J.A.9
-
10
-
-
0039114363
-
-
Faller, L. D.; Baroudy, B. M.; Johnson, A. M.; Ewall, R. X. Biochemistry 1977, 16, 3684-3689.
-
(1977)
Biochemistry
, vol.16
, pp. 3684-3689
-
-
Faller, L.D.1
Baroudy, B.M.2
Johnson, A.M.3
Ewall, R.X.4
-
12
-
-
0030444827
-
-
Reed, G. H.; Poyner, P. R.; Larsen, T. M.; Wedekind, J. E.; Rayment, I. Curr. Opin. Struct. Biol. 1996, 6, 736-743.
-
(1996)
Curr. Opin. Struct. Biol.
, vol.6
, pp. 736-743
-
-
Reed, G.H.1
Poyner, P.R.2
Larsen, T.M.3
Wedekind, J.E.4
Rayment, I.5
-
13
-
-
0030009782
-
-
Larsen, T. M.; Wedekind, J. E.; Rayment, I.; Reed, G. H. Biochemistry 1996, 35, 4349-4358.
-
(1996)
Biochemistry
, vol.35
, pp. 4349-4358
-
-
Larsen, T.M.1
Wedekind, J.E.2
Rayment, I.3
Reed, G.H.4
-
14
-
-
0028871609
-
-
Duquerroy, S.; Camus, C.; Janin, J. Biochemistry 1995, 34, 12513-12523.
-
(1995)
Biochemistry
, vol.34
, pp. 12513-12523
-
-
Duquerroy, S.1
Camus, C.2
Janin, J.3
-
15
-
-
0028901184
-
-
Wedekind, J. E.; Reed, G. H.; Rayment, I. Biochemistry 1995, 34, 4325-4330.
-
(1995)
Biochemistry
, vol.34
, pp. 4325-4330
-
-
Wedekind, J.E.1
Reed, G.H.2
Rayment, I.3
-
16
-
-
0027964654
-
-
Wedekind, J. E.; Reed, G. H.; Rayment, I. Biochemistry 1994, 33, 9333-9342.
-
(1994)
Biochemistry
, vol.33
, pp. 9333-9342
-
-
Wedekind, J.E.1
Reed, G.H.2
Rayment, I.3
-
17
-
-
0028285219
-
-
Zhang, E.; Hatadam, J. M.; Brewer, J. M.; Lebioda, L. Biochemistry 1994, 33, 6295-6300.
-
(1994)
Biochemistry
, vol.33
, pp. 6295-6300
-
-
Zhang, E.1
Hatadam, J.M.2
Brewer, J.M.3
Lebioda, L.4
-
19
-
-
0028068295
-
-
Anderson, S. R.; Anderson, V. E.; Knowles, J. R. Biochemistry 1994, 33, 10545-10555.
-
(1994)
Biochemistry
, vol.33
, pp. 10545-10555
-
-
Anderson, S.R.1
Anderson, V.E.2
Knowles, J.R.3
-
21
-
-
0032473874
-
-
Brewer, J. M.; Clover, C. V. C.; Holland, M. J.; Lebioda, L. Biochem. Biophys. Act. 1998, 1383, 351-355.
-
(1998)
Biochem. Biophys. Act.
, vol.1383
, pp. 351-355
-
-
Brewer, J.M.1
Clover, C.V.C.2
Holland, M.J.3
Lebioda, L.4
-
22
-
-
0030968235
-
-
Brewer, J. M.; Glover, C. V. C.; Holland, M. J.; Lebioda, L. Biochem. Biophys. Act. 1997, 1340, 88-96.
-
(1997)
Biochem. Biophys. Act.
, vol.1340
, pp. 88-96
-
-
Brewer, J.M.1
Glover, C.V.C.2
Holland, M.J.3
Lebioda, L.4
-
23
-
-
0030019648
-
-
Poyner, R. R.; Laughlin, L. T.; Reed, G. H. G. A. S. Biochemistry 1996, 35, 1692-1699.
-
(1996)
Biochemistry
, vol.35
, pp. 1692-1699
-
-
Poyner, R.R.1
Laughlin, L.T.2
Reed, G.H.G.A.S.3
-
24
-
-
0029153382
-
-
Sangadala, V. S.; Glover, C. V. C.; Robson, R.; Holland, M. J.; Lebioda, L.; Brewer, J. M. Biochem. Biophys. Act. 1995, 1251, 23-31.
-
(1995)
Biochem. Biophys. Act.
, vol.1251
, pp. 23-31
-
-
Sangadala, V.S.1
Glover, C.V.C.2
Robson, R.3
Holland, M.J.4
Lebioda, L.5
Brewer, J.M.6
-
25
-
-
0027444757
-
-
Brewer, J. M.; Robson, R. L.; Glover, C. V. C.; Holland, M. J.; Lebioda, L. Proteins: Struct. Funct. Genet. 1993, 17, 426-434.
-
(1993)
Proteins: Struct. Funct. Genet.
, vol.17
, pp. 426-434
-
-
Brewer, J.M.1
Robson, R.L.2
Glover, C.V.C.3
Holland, M.J.4
Lebioda, L.5
-
26
-
-
0030827288
-
-
Zhang, E.; Brewer, J. M.; Minor, W.; Carreira, L. A.; Lebioda, L. Biochemistry 1997, 36, 12526-12534.
-
(1997)
Biochemistry
, vol.36
, pp. 12526-12534
-
-
Zhang, E.1
Brewer, J.M.2
Minor, W.3
Carreira, L.A.4
Lebioda, L.5
-
28
-
-
0033577302
-
-
Alhambra, C.; Gao, J.; Corchado, J. C.; Truhlar, D. G. J. Am. Chem. Soc. 1999, 121, 2253-2258.
-
(1999)
J. Am. Chem. Soc.
, vol.121
, pp. 2253-2258
-
-
Alhambra, C.1
Gao, J.2
Corchado, J.C.3
Truhlar, D.G.4
-
29
-
-
0001582558
-
-
Zhang, Y.; Lee, T.; Yang, W. J. Chem. Phys. 1999, 110, 46-54.
-
(1999)
J. Chem. Phys.
, vol.110
, pp. 46-54
-
-
Zhang, Y.1
Lee, T.2
Yang, W.3
-
30
-
-
0000145441
-
-
Zhang, Y.; Liu, H.; Yang, W. J. Chem. Phys. 2000, 112, 3483-3492.
-
(2000)
J. Chem. Phys.
, vol.112
, pp. 3483-3492
-
-
Zhang, Y.1
Liu, H.2
Yang, W.3
-
33
-
-
84986513644
-
-
Field, M. J.; Bash, P. A.; Karplus, M. J. Comput. Chem. 1990, 11, 700-733.
-
(1990)
J. Comput. Chem.
, vol.11
, pp. 700-733
-
-
Field, M.J.1
Bash, P.A.2
Karplus, M.3
-
34
-
-
84962367344
-
Methods and applications of combined quantum mechanical and molecular mechanical potentials
-
VCH: New York
-
Gao, J. Methods and applications of combined quantum mechanical and molecular mechanical potentials. In Review in Computational Chemistry; VCH: New York, 1995; Vol. 7.
-
(1995)
Review in Computational Chemistry
, vol.7
-
-
Gao, J.1
-
36
-
-
0030598997
-
-
Liu, H.; Muller-Plathe, F.; van Gunsteren, W. F. J. Mol. Biol. 1996, 261, 454-469.
-
(1996)
J. Mol. Biol.
, vol.261
, pp. 454-469
-
-
Liu, H.1
Muller-Plathe, F.2
Van Gunsteren, W.F.3
-
37
-
-
0029864799
-
-
Bash, P. A.; Ho, L. L.; Mackerell, A. D., Jr.; Levine, D.; Hallstrom, P. Proc. Natl. Acad. Sci. 1996, 93, 3698-3703.
-
(1996)
Proc. Natl. Acad. Sci.
, vol.93
, pp. 3698-3703
-
-
Bash, P.A.1
Ho, L.L.2
Mackerell A.D., Jr.3
Levine, D.4
Hallstrom, P.5
-
38
-
-
2642622572
-
-
Stanton, R. V.; Perakyla, M.; Bakowies, D.; Kollman, P. A. J. Am. Chem. Soc. 1998, 120, 3448-3457.
-
(1998)
J. Am. Chem. Soc.
, vol.120
, pp. 3448-3457
-
-
Stanton, R.V.1
Perakyla, M.2
Bakowies, D.3
Kollman, P.A.4
-
39
-
-
0000218385
-
-
Lyne, P. D.; Hodoscek, M.; Karplus, M. J. Phys. Chem. A 1999, 103, 3462-3471.
-
(1999)
J. Phys. Chem. A
, vol.103
, pp. 3462-3471
-
-
Lyne, P.D.1
Hodoscek, M.2
Karplus, M.3
-
42
-
-
84986492477
-
-
Besler, B. H.; Merz, K. M., Jr.; Kollman, P. A. J. Comput. Chem. 1990, 11, 431-439.
-
(1990)
J. Comput. Chem.
, vol.11
, pp. 431-439
-
-
Besler, B.H.1
Merz K.M., Jr.2
Kollman, P.A.3
-
43
-
-
0004133516
-
-
Gaussian, Inc.: Pittsburgh, PA
-
Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A., Jr.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B. G.; Chen, W.; Wong, M. W.; Andres, J. L.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98, Revision A.5; Gaussian, Inc.: Pittsburgh, PA, 1998).
-
(1998)
Gaussian 98, Revision A.5
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Scuseria, G.E.4
Robb, M.A.5
Cheeseman, J.R.6
Zakrzewski, V.G.7
Montgomery J.A., Jr.8
Stratmann, R.E.9
Burant, J.C.10
Dapprich, S.11
Millam, J.M.12
Daniels, A.D.13
Kudin, K.N.14
Strain, M.C.15
Farkas, O.16
Tomasi, J.17
Barone, V.18
Cossi, M.19
Cammi, R.20
Mennucci, B.21
Pomelli, C.22
Adamo, C.23
Clifford, S.24
Ochterski, J.25
Petersson, G.A.26
Ayala, P.Y.27
Cui, Q.28
Morokuma, K.29
Malick, D.K.30
Rabuck, A.D.31
Raghavachari, K.32
Foresman, J.B.33
Cioslowski, J.34
Ortiz, J.V.35
Stefanov, B.B.36
Liu, G.37
Liashenko, A.38
Piskorz, P.39
Komaromi, I.40
Gomperts, R.41
Martin, R.L.42
Fox, D.J.43
Keith, T.44
Al-Laham, M.A.45
Peng, C.Y.46
Nanayakkara, A.47
Gonzalez, C.48
Challacombe, M.49
Gill, P.M.W.50
Johnson, B.G.51
Chen, W.52
Wong, M.W.53
Andres, J.L.54
Head-Gordon, M.55
Replogle, E.S.56
Pople, J.A.57
more..
-
44
-
-
0003684555
-
-
The most updated version for the TINKER program can be obtained from J. W. Ponder's World Wide Web site June
-
Ponder, J. W. TINKER, Software Tools for Molecular Design, Version 3.6; The most updated version for the TINKER program can be obtained from J. W. Ponder's World Wide Web site at http:// dasher.wustl.edu/tinker., June 1998.
-
(1998)
TINKER, Software Tools for Molecular Design, Version 3.6
-
-
Ponder, J.W.1
-
45
-
-
0029011701
-
-
Cornell, W. D.; Cieplak, P.; Bayly, C. I.; Gould, I. R.; Merz, K. M.; Ferguson, D. M.; Spellmeyer, D. C.; Fox, T.; Caldwell, J. W.; Kollman, P. A. J. Am. Chem. Soc. 1995, 117, 5179-5197.
-
(1995)
J. Am. Chem. Soc.
, vol.117
, pp. 5179-5197
-
-
Cornell, W.D.1
Cieplak, P.2
Bayly, C.I.3
Gould, I.R.4
Merz, K.M.5
Ferguson, D.M.6
Spellmeyer, D.C.7
Fox, T.8
Caldwell, J.W.9
Kollman, P.A.10
-
46
-
-
0004016501
-
-
Jorgensen, W. L.; Chandrasekhar, J.; Madura, J.; Impey, R. W.; Klein, M. L. J. Chem. Phys. 1983, 79, 926-933.
-
(1983)
J. Chem. Phys.
, vol.79
, pp. 926-933
-
-
Jorgensen, W.L.1
Chandrasekhar, J.2
Madura, J.3
Impey, R.W.4
Klein, M.L.5
-
48
-
-
0345491105
-
-
Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
-
(1988)
Phys. Rev. B
, vol.37
, pp. 785
-
-
Lee, C.1
Yang, W.2
Parr, R.G.3
-
49
-
-
84986432811
-
-
van Gunsteren, W.; Berendsen, H.; Colonna, F.; Perahia, D.; Hollenberg, J.; Lellouch, D. J. Comput. Chem. 1984, 5, 272-279.
-
(1984)
J. Comput. Chem.
, vol.5
, pp. 272-279
-
-
Van Gunsteren, W.1
Berendsen, H.2
Colonna, F.3
Perahia, D.4
Hollenberg, J.5
Lellouch, D.6
-
50
-
-
33750587438
-
-
Berendsen, H. J. C.; Postma, J. P. M.; van Gunstereno, W. F.; DiNola, A.; Haak, J. R. J. Chem. Phys. 1984, 81, 684-3690.
-
(1984)
J. Chem. Phys.
, vol.81
, pp. 684-3690
-
-
Berendsen, H.J.C.1
Postma, J.P.M.2
Van Gunstereno, W.F.3
DiNola, A.4
Haak, J.R.5
-
51
-
-
33646940952
-
-
Ryckaert, J.-P.; Ciccotti, G.; Berendsen, H. J. C. J. Comput. Phys. 1977, 23, 327-341.
-
(1977)
J. Comput. Phys.
, vol.23
, pp. 327-341
-
-
Ryckaert, J.-P.1
Ciccotti, G.2
Berendsen, H.J.C.3
|