-
3
-
-
0000609585
-
-
Bock, C. W.; Kaufman, A.; Glusker, J. P. J. Am. Chem. Soc. 1995, 117, 3754-3765.
-
(1995)
J. Am. Chem. Soc.
, vol.117
, pp. 3754-3765
-
-
Bock, C.W.1
Kaufman, A.2
Glusker, J.P.3
-
4
-
-
0039930616
-
-
Carrell, C. J.; Carrell, H. L.; Erlebacher, J.; Glusker, J. P. J. Am. Chem. Soc. 1988. 110, 8651-8656.
-
(1988)
J. Am. Chem. Soc.
, vol.110
, pp. 8651-8656
-
-
Carrell, C.J.1
Carrell, H.L.2
Erlebacher, J.3
Glusker, J.P.4
-
5
-
-
0000484330
-
-
Bertini, I.; Luchinat, C.; Rosi, M.; Sgamellotti, A.; Tarantelli, F. Inorg. Chem. 1990, 29, 1460-1463.
-
(1990)
Inorg. Chem.
, vol.29
, pp. 1460-1463
-
-
Bertini, I.1
Luchinat, C.2
Rosi, M.3
Sgamellotti, A.4
Tarantelli, F.5
-
6
-
-
0000705502
-
-
Kaufman, A.; Afshar, C.; Rossi, M.; Zacharias, D. E.; Glusker, J. P. Struct. Chem. 1993, 4, 191-198.
-
(1993)
Struct. Chem.
, vol.4
, pp. 191-198
-
-
Kaufman, A.1
Afshar, C.2
Rossi, M.3
Zacharias, D.E.4
Glusker, J.P.5
-
7
-
-
0001304049
-
-
Carrell, H. L.; Glusker, J. P.; Burger, V.; Manfre. F.; Tritsch, D.; Biellmann, J. F. Proc. Natl. Acad. Sci. U.S.A. 1989, 86, 4440-4444.
-
(1989)
Proc. Natl. Acad. Sci. U.S.A.
, vol.86
, pp. 4440-4444
-
-
Carrell, H.L.1
Glusker, J.P.2
Burger, V.3
Manfre, F.4
Tritsch, D.5
Biellmann, J.F.6
-
8
-
-
0025989437
-
-
Neidhart, D. J.; Howell, P. L.; Petsko, G. A.; Powers, V. M.; Li, R.; Kenyon, G. L.; Gerlt, J. A. Biochemistry 1991, 30, 9264-9273.
-
(1991)
Biochemistry
, vol.30
, pp. 9264-9273
-
-
Neidhart, D.J.1
Howell, P.L.2
Petsko, G.A.3
Powers, V.M.4
Li, R.5
Kenyon, G.L.6
Gerlt, J.A.7
-
9
-
-
0001635093
-
The Cambridge Crystallographic Data Centre: Computer-based search, retrieval, analysis and display of information
-
Allen, F. H.; Bellard, S.; Brice, M. D.; Cartwright, B. A.; Doubleday: A.; Higgs, H.; Hummelink, T.; Hummelink-Peters, G. G.; Kennard, O.; Motherwell, W. D. S.; Rodgers, J. R.; Watson, D. G. The Cambridge Crystallographic Data Centre: Computer-based search, retrieval, analysis and display of information. Acta Crystallogr. 1979, B35, 2331-2339.
-
(1979)
Acta Crystallogr.
, vol.B35
, pp. 2331-2339
-
-
Allen, F.H.1
Bellard, S.2
Brice, M.D.3
Cartwright, B.A.4
Doubleday, A.5
Higgs, H.6
Hummelink, T.7
Hummelink-Peters, G.G.8
Kennard, O.9
Motherwell, W.D.S.10
Rodgers, J.R.11
Watson, D.G.12
-
10
-
-
0017411710
-
-
Bernstein, F. C.; Koetzle, T. F.; Williams, G. J. B.; Meyer, E. F., Jr.; Brice, M. D.; Rogers, J. R.; Kennard, O.; Shimanouchi, T.; Tasumi, M. J. Mol. Biol. 1977, 112, 535-542.
-
(1977)
J. Mol. Biol.
, vol.112
, pp. 535-542
-
-
Bernstein, F.C.1
Koetzle, T.F.2
Williams, G.J.B.3
Meyer Jr., E.F.4
Brice, M.D.5
Rogers, J.R.6
Kennard, O.7
Shimanouchi, T.8
Tasumi, M.9
-
13
-
-
0004133516
-
-
Gaussian Inc.: Pittsburgh, PA
-
Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T. A.; Peterson, G. A.; Montgomery, J. A.; Raghavachari. K.; Al-Laham, M. A.; Zakrzewski, V. G.; Ortiz, J. V.; Foresman, J. B.; Cioslowski, J.; Stefanov, B. B.; Nanayakkara, A.; Challacombe, M.; Peng, C. Y.; Ayala, P. Y.; Chen, W.; Wong, M. W.; Andres, J. L.; Replogle, E. S.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Binkley, J. S.; Defrees, D. J.; Baker, J.; Stewart, J. J. P.; Head-Gordon, M.; Pople, J. A. GAUSSIAN 94, Revision A.1; Gaussian Inc.: Pittsburgh, PA, 1995.
-
(1995)
GAUSSIAN 94, Revision A.1
-
-
Frisch, M.J.1
Trucks, G.W.2
Schlegel, H.B.3
Gill, P.M.W.4
Johnson, B.G.5
Robb, M.A.6
Cheeseman, J.R.7
Keith, T.A.8
Peterson, G.A.9
Montgomery, J.A.10
Raghavachari, K.11
Al-Laham, M.A.12
Zakrzewski, V.G.13
Ortiz, J.V.14
Foresman, J.B.15
Cioslowski, J.16
Stefanov, B.B.17
Nanayakkara, A.18
Challacombe, M.19
Peng, C.Y.20
Ayala, P.Y.21
Chen, W.22
Wong, M.W.23
Andres, J.L.24
Replogle, E.S.25
Gomperts, R.26
Martin, R.L.27
Fox, D.J.28
Binkley, J.S.29
Defrees, D.J.30
Baker, J.31
Stewart, J.J.P.32
Head-Gordon, M.33
Pople, J.A.34
more..
-
16
-
-
84986468715
-
-
Clark, T.; Chandrasekhar, J.; Spitznagel, G. W.; Schleyer, P. v. R. J. Comput. Chem. 1983, 4, 294-301.
-
(1983)
J. Comput. Chem.
, vol.4
, pp. 294-301
-
-
Clark, T.1
Chandrasekhar, J.2
Spitznagel, G.W.3
Schleyer, P.V.R.4
-
18
-
-
84986444438
-
-
Pople, J. A.; Binkley, J. S.; Seeger, R. Int. J. Quantum Chem. 1976, 10S, 1-19.
-
(1976)
Int. J. Quantum Chem.
, vol.10 S
, pp. 1-19
-
-
Pople, J.A.1
Binkley, J.S.2
Seeger, R.3
-
20
-
-
26844534384
-
-
Krishnan, R.; Binkley, J. S.; Seeger, R.; Pople, J. A. J. Chem. Phys. 1980, 72, 650-654.
-
(1980)
J. Chem. Phys.
, vol.72
, pp. 650-654
-
-
Krishnan, R.1
Binkley, J.S.2
Seeger, R.3
Pople, J.A.4
-
21
-
-
0011083499
-
-
Reed, A. E.; Curtiss, L. A.; Weinhold, F. Chem. Rev. 1988, 88, 899-926.
-
(1988)
Chem. Rev.
, vol.88
, pp. 899-926
-
-
Reed, A.E.1
Curtiss, L.A.2
Weinhold, F.3
-
22
-
-
36148995600
-
-
Reed, A. E.; Weinstock, R. B.; Weinhold, F. J. Chem. Phys. 1985, 83, 735-746.
-
(1985)
J. Chem. Phys.
, vol.83
, pp. 735-746
-
-
Reed, A.E.1
Weinstock, R.B.2
Weinhold, F.3
-
23
-
-
0004097648
-
-
University of Wisconsin: Madison
-
Glendening, E. D.; Reed, A. E.; Carpenter, J. E.; Weinhold, F. NBO, Version 3.1; University of Wisconsin: Madison, 1990.
-
(1990)
NBO, Version 3.1
-
-
Glendening, E.D.1
Reed, A.E.2
Carpenter, J.E.3
Weinhold, F.4
-
24
-
-
0000710588
-
-
Irish, D. E.; Semmler, J.; Taylor, N. J.; Toogood, G. E. Acta Crystallogr., C (Cryst. Struct. Commun.) 1991, 47, 2322-2324.
-
(1991)
Acta Crystallogr., C (Cryst. Struct. Commun.)
, vol.47
, pp. 2322-2324
-
-
Irish, D.E.1
Semmler, J.2
Taylor, N.J.3
Toogood, G.E.4
-
25
-
-
0001295462
-
-
Drake, S. R.; Sanderson, K. D.; Hursthouse, M. B.; Malik, K. M. A. Inorg. Chem. 1993, 32, 1041-1044.
-
(1993)
Inorg. Chem.
, vol.32
, pp. 1041-1044
-
-
Drake, S.R.1
Sanderson, K.D.2
Hursthouse, M.B.3
Malik, K.M.A.4
-
26
-
-
2942534908
-
-
Kariuki, B. M.; Valim, J. B.; Jones, W.; King, J. Acta Crystallogr., C (Cryst. Struct. Commun.) 1995, 51, 1051-1053.
-
(1995)
Acta Crystallogr., C (Cryst. Struct. Commun.)
, vol.51
, pp. 1051-1053
-
-
Kariuki, B.M.1
Valim, J.B.2
Jones, W.3
King, J.4
-
27
-
-
0029664970
-
-
Fisher, A. J.; Thompson, T. B.; Thoden, J. B.; Baldwin, T. O.; Rayment, I. R. J. Biol. Chem. 1996, 271, 21956-21968.
-
(1996)
J. Biol. Chem.
, vol.271
, pp. 21956-21968
-
-
Fisher, A.J.1
Thompson, T.B.2
Thoden, J.B.3
Baldwin, T.O.4
Rayment, I.R.5
-
29
-
-
0027788051
-
-
Stock, A. M.; Martinez-Hackert, E., Rasmussen, B. F.; West. A. H.; Stock, J. B.; Ringe, D.; Petsko, G. A. Biochemistry 1993, 32, 13375-13380.
-
(1993)
Biochemistry
, vol.32
, pp. 13375-13380
-
-
Stock, A.M.1
Martinez-Hackert, E.2
Rasmussen, B.F.3
West, A.H.4
Stock, J.B.5
Ringe, D.6
Petsko, G.A.7
-
32
-
-
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
-
33
-
-
0028865574
-
-
Bujacz, G.; Jaskolski, M.; Alexandratos, J.; Wlodawer, A.; Merkel, G.; Katz, R. A.; Skalka, A. M. J. Mol. Biol. 1995, 253, 333-346.
-
(1995)
J. Mol. Biol.
, vol.253
, pp. 333-346
-
-
Bujacz, G.1
Jaskolski, M.2
Alexandratos, J.3
Wlodawer, A.4
Merkel, G.5
Katz, R.A.6
Skalka, A.M.7
-
34
-
-
0030589099
-
-
Naismith, J. H.; Devine, T. Q.; Kohno, T.; Sprang, S. R. Structure 1996, 4, 1251-1262.
-
(1996)
Structure
, vol.4
, pp. 1251-1262
-
-
Naismith, J.H.1
Devine, T.Q.2
Kohno, T.3
Sprang, S.R.4
-
37
-
-
0027965652
-
-
Coleman, D. E.; Berghuis, A. M.; Lee, E.; Linder, M. E.; Gilman, A. G.; Sprang, S. R. Science 1994, 265, 1405-1412.
-
(1994)
Science
, vol.265
, pp. 1405-1412
-
-
Coleman, D.E.1
Berghuis, A.M.2
Lee, E.3
Linder, M.E.4
Gilman, A.G.5
Sprang, S.R.6
-
38
-
-
0024463212
-
-
Pai, E. F.; Kabsch, W.; Krengel, U.; Holmes, K. C.; John, J.; Wittinghofer, A. Nature 1989, 341, 209-214.
-
(1989)
Nature
, vol.341
, pp. 209-214
-
-
Pai, E.F.1
Kabsch, W.2
Krengel, U.3
Holmes, K.C.4
John, J.5
Wittinghofer, A.6
-
40
-
-
0027132717
-
-
Noel, J. P.; Hamm, H. E.; Sigler, P. B. Nature 1993, 366, 654-663.
-
(1993)
Nature
, vol.366
, pp. 654-663
-
-
Noel, J.P.1
Hamm, H.E.2
Sigler, P.B.3
-
41
-
-
0000808787
-
-
Bock, C. W.; Kaufman, A.; Glusker, J. P. Inorg. Chem. 1994, 33, 419-427.
-
(1994)
Inorg. Chem.
, vol.33
, pp. 419-427
-
-
Bock, C.W.1
Kaufman, A.2
Glusker, J.P.3
-
42
-
-
33748496466
-
-
Markham, G. D.; Glusker, J. P.; Bock, C. L.; Trachtman, M.; Bock, C. W. J. Phys. Chem. 1996, 100, 3488-3497.
-
(1996)
J. Phys. Chem.
, vol.100
, pp. 3488-3497
-
-
Markham, G.D.1
Glusker, J.P.2
Bock, C.L.3
Trachtman, M.4
Bock, C.W.5
-
44
-
-
4243956901
-
-
Waizumi, K.; Masuda, H.; Fukushima, N. Chem. Phys. Lett. 1993, 205, 317-323.
-
(1993)
Chem. Phys. Lett.
, vol.205
, pp. 317-323
-
-
Waizumi, K.1
Masuda, H.2
Fukushima, N.3
-
45
-
-
0028969221
-
-
Deerfield, D. W., II; Fox, D. J.; Head-Gordon, M.; Hiskey, R. G.; Pedersen, L. G. Proteins 1995, 21, 244-255.
-
(1995)
Proteins
, vol.21
, pp. 244-255
-
-
Deerfield II, D.W.1
Fox, D.J.2
Head-Gordon, M.3
Hiskey, R.G.4
Pedersen, L.G.5
-
46
-
-
11744322415
-
-
note
-
At the RHF/6-31+G*//RHF/6-31+G* level, both conformers were also found to be local minima on the PES.
-
-
-
-
48
-
-
85088279728
-
-
note
-
2+, with only one water ligand, is 93.2 kcal/mol at the MP2(FULL)/ 6-311++G**//MP2(FULL)/6-3114-+G** computational level, a reduction of nearly 80% compared to the corresponding value for isolated water.
-
-
-
-
49
-
-
0027964654
-
-
Wedekind, J. E.; Poyner, R. R.; Reed, G. H.; Rayment, I. Biochemistry 1994, 33, 9333-9342.
-
(1994)
Biochemistry
, vol.33
, pp. 9333-9342
-
-
Wedekind, J.E.1
Poyner, R.R.2
Reed, G.H.3
Rayment, I.4
|