-
2
-
-
0033549740
-
-
(b) Sears, P.; Wong, C.-H. Angew. Chem., Int. Ed. 1999, 38, 2300-2324.
-
(1999)
Angew. Chem., Int. Ed.
, vol.38
, pp. 2300-2324
-
-
Sears, P.1
Wong, C.-H.2
-
4
-
-
0347298782
-
-
(d) Mikkelsen, L. M.; Hernáiz, M. J.; Martin-Pastor, M.; Skrydstrup, T.; Jiménez-Barbero, I. J. Am. Chem. Soc. 2002, 124, 14940-14951.
-
(2002)
J. Am. Chem. Soc.
, vol.124
, pp. 14940-14951
-
-
Mikkelsen, L.M.1
Hernáiz, M.J.2
Martin-Pastor, M.3
Skrydstrup, T.4
Jiménez-Barbero, I.5
-
5
-
-
2442719330
-
-
(e) Almond, A.; Peterse, B. O.; Duus, J. O. Biochemistry 2004, 43, 5853-5863.
-
(2004)
Biochemistry
, vol.43
, pp. 5853-5863
-
-
Almond, A.1
Peterse, B.O.2
Duus, J.O.3
-
9
-
-
0038615889
-
-
(d) Guimarães, C. R. W.; Repasky, M.; Chandrasekhar, J.; Tirado-Rives, J.; Jorgensen, W. L. J. Am. Chem. Soc. 2003, 125, 6892-6899.
-
(2003)
J. Am. Chem. Soc.
, vol.125
, pp. 6892-6899
-
-
Guimarães, C.R.W.1
Repasky, M.2
Chandrasekhar, J.3
Tirado-Rives, J.4
Jorgensen, W.L.5
-
10
-
-
2342565009
-
-
(e) Ranaghan, K. E.; Ridder, L.; Szefczyk, B.; Sokalski, W. A.; Hermann, J. C.; Mulholland, A. J. Org. Biomol. Chem. 2004, 2, 968-980.
-
(2004)
J. Org. Biomol. Chem.
, vol.2
, pp. 968-980
-
-
Ranaghan, K.E.1
Ridder, L.2
Szefczyk, B.3
Sokalski, W.A.4
Hermann, J.C.5
Mulholland, A.6
-
11
-
-
0001171297
-
Esterases and lipases
-
Sinnot, M., Ed.; Academic Press: San Diego, CA, Chapter 12
-
(a) Quinn, D. M.; Feaster, S. R. Esterases and Lipases. In Comprehensive Biological Catalysis: A Mechanistic Reference; Sinnot, M., Ed.; Academic Press: San Diego, CA, 1998; Vol. 2, Chapter 12.
-
(1998)
Comprehensive Biological Catalysis: a Mechanistic Reference
, vol.2
-
-
Quinn, D.M.1
Feaster, S.R.2
-
12
-
-
0032479388
-
-
(b) Schmid, R. D.; Verger, R. Angew. Chem., Int. Ed. Engl. 1998, 37, 1608-1633.
-
(1998)
Angew. Chem., Int. Ed. Engl.
, vol.37
, pp. 1608-1633
-
-
Schmid, R.D.1
Verger, R.2
-
14
-
-
0000480182
-
Ester hydrolysis
-
Poulter, C. D., Ed.; Elsevier Science: Oxford, U.K.
-
(d) Quinn, D.; Medhekar, R.; Baker, N. Ester Hydrolysis. In Comprehensive Natural Products Chemistry: Enzymes, Enzyme Mechanisms, Proteins, and Aspects of NO Chemistry; Poulter, C. D., Ed.; Elsevier Science: Oxford, U.K., 1999: pp 101-137.
-
(1999)
Comprehensive Natural Products Chemistry: Enzymes, Enzyme Mechanisms, Proteins, and Aspects of NO Chemistry
, pp. 101-137
-
-
Quinn, D.1
Medhekar, R.2
Baker, N.3
-
15
-
-
0026418174
-
-
(a) Brzozowski, A. M.; Derewenda, U.; Derewenda, Z. S.; Dodson, G. G.; Lawson, D. M.; Turkenburg, J. P.; Bjorkling, F.; Huge-Jensen, B.; Patkar, S. A.; Thim, L. Nature 1991, 351, 491-494.
-
(1991)
Nature
, vol.351
, pp. 491-494
-
-
Brzozowski, A.M.1
Derewenda, U.2
Derewenda, Z.S.3
Dodson, G.G.4
Lawson, D.M.5
Turkenburg, J.P.6
Bjorkling, F.7
Huge-Jensen, B.8
Patkar, S.A.9
Thim, L.10
-
16
-
-
0028134021
-
-
(b) Cygler, M.; Grochulski, P.; Kazlauskas, R. J.; Schrag, J. D.; Bouthillier, F.; Rubin, B.; Serreqi, A. N.; Gupta, A. K. J. Am. Chem. Soc. 1994, 116, 3180-3186.
-
(1994)
J. Am. Chem. Soc.
, vol.116
, pp. 3180-3186
-
-
Cygler, M.1
Grochulski, P.2
Kazlauskas, R.J.3
Schrag, J.D.4
Bouthillier, F.5
Rubin, B.6
Serreqi, A.N.7
Gupta, A.K.8
-
17
-
-
0028936579
-
-
(c) Wei, Y.; Schottel, J. L.; Derewenda, U.; Swenson, L.; Patkar, S.; Derewenda, Z. S. Nature Struct. Biol. 1995, 2, 218-223.
-
(1995)
Nature Struct. Biol.
, vol.2
, pp. 218-223
-
-
Wei, Y.1
Schottel, J.L.2
Derewenda, U.3
Swenson, L.4
Patkar, S.5
Derewenda, Z.S.6
-
18
-
-
0029161231
-
-
(d) Egloff, M.-P.; Marguet, F.; Buono, G.; Verger, R.; Cambillau, C.; van Tilbeurgh, H. Biochemistry 1995, 34, 2751-2762.
-
(1995)
Biochemistry
, vol.34
, pp. 2751-2762
-
-
Egloff, M.-P.1
Marguet, F.2
Buono, G.3
Verger, R.4
Cambillau, C.5
Van Tilbeurgh, H.6
-
19
-
-
0029417196
-
-
(e) Uppenberg, J.; Öhrner, N.; Norin, M.; Hull, K.; Kleywegt, G. J.; Patkar, S.; Waagen. V.; Anthonsen, T.; Jones, T. A. Biochemistry 1995, 34, 16838-16851.
-
(1995)
Biochemistry
, vol.34
, pp. 16838-16851
-
-
Uppenberg, J.1
Öhrner, N.2
Norin, M.3
Hull, K.4
Kleywegt, G.J.5
Patkar, S.6
Waagen, V.7
Anthonsen, T.8
Jones, T.A.9
-
21
-
-
0031055628
-
-
(g) Longhi, S.; Mannesse, M.; Verheij, H. M.; De Haas, G. H.; Egmond, M.; Knoops-Mouthuy, E.; Cambillau, C. Protein Sci. 1997, 6, 275-286.
-
(1997)
Protein Sci.
, vol.6
, pp. 275-286
-
-
Longhi, S.1
Mannesse, M.2
Verheij, H.M.3
De Haas, G.H.4
Egmond, M.5
Knoops-Mouthuy, E.6
Cambillau, C.7
-
22
-
-
0010237021
-
-
(h) Schrag, J. D.; Li, Y.; Cygler, M.; Lang, D.; Burgdorf, T.; Hecht, H.-J.; Schmid, R.; Schomburg, D.; Rydel, T. J.; Oliber, J. D.; Strickland, L. C.; Dunaway, C. M.; Larson, S. B.; Day. J.; McPherson, A. Structure 1997, 5, 187-202.
-
(1997)
Structure
, vol.5
, pp. 187-202
-
-
Schrag, J.D.1
Li, Y.2
Cygler, M.3
Lang, D.4
Burgdorf, T.5
Hecht, H.-J.6
Schmid, R.7
Schomburg, D.8
Rydel, T.J.9
Oliber, J.D.10
Strickland, L.C.11
Dunaway, C.M.12
Larson, S.B.13
Day, J.14
McPherson, A.15
-
23
-
-
0032102134
-
-
(i) Lang. D. A.; Mannesse, M. L. M.; De Haas, G. H.; Verheij, H. M.; Dijkstra, B. W. Eur. J. Biochem. 1998, 254, 333-340.
-
(1998)
Eur. J. Biochem.
, vol.254
, pp. 333-340
-
-
Lang, D.A.1
Mannesse, M.L.M.2
De Haas, G.H.3
Verheij, H.M.4
Dijkstra, B.W.5
-
24
-
-
0033610449
-
-
(j) Millard, C. B.; Koellner, G.; Ordentlich, A.; Shafferman, A.; Silman, I.; Sussman, J. L. J. Am. Chem. Soc. 1999, 121, 9883-9884.
-
(1999)
J. Am. Chem. Soc.
, vol.121
, pp. 9883-9884
-
-
Millard, C.B.1
Koellner, G.2
Ordentlich, A.3
Shafferman, A.4
Silman, I.5
Sussman, J.L.6
-
26
-
-
0034828837
-
-
(I) Luic, M.; Tomic, S.; Lescic, I.; Ljubovic, E.; Sepac, D.; Sunjic, V.; Vitale, L.; Saenger, W.; Kojic-Prodic, B. Eur. J. Biochem. 2001, 268, 3964-3973.
-
(2001)
Eur. J. Biochem.
, vol.268
, pp. 3964-3973
-
-
Luic, M.1
Tomic, S.2
Lescic, I.3
Ljubovic, E.4
Sepac, D.5
Sunjic, V.6
Vitale, L.7
Saenger, W.8
Kojic-Prodic, B.9
-
27
-
-
0037127266
-
-
(m) Roussel, A.; Miled, N.; Berti-Dupuis, L.; Riviere, M.; Spinelli, S.; Berna, P.; Gruber, V.; Verger, R.; Cambillau, C. J. Biol. Chem. 2002, 277, 2266-2274.
-
(2002)
J. Biol. Chem.
, vol.277
, pp. 2266-2274
-
-
Roussel, A.1
Miled, N.2
Berti-Dupuis, L.3
Riviere, M.4
Spinelli, S.5
Berna, P.6
Gruber, V.7
Verger, R.8
Cambillau, C.9
-
28
-
-
84962397698
-
-
submitted
-
(n) Mezzetti, A.; Schrag, J. D.; Cheong, C. S.; Cygler, M.; Malardier-Jugroot, C.; Whitehead, M. A.; Karlauskas, R. J. ChemBioChem, submitted.
-
Chem Bio Chem
-
-
Mezzetti, A.1
Schrag, J.D.2
Cheong, C.S.3
Cygler, M.4
Malardier-Jugroot, C.5
Whitehead, M.A.6
Karlauskas, R.J.7
-
32
-
-
0032489414
-
-
(d) Radkiewicz, J. L.; McAllister, M. A.; Goldstein, E.; Houk, K. N. J. Org. Chem. 1998, 63, 1419-1428.
-
(1998)
Chem.
, vol.63
, pp. 1419-1428
-
-
Radkiewicz, J.L.1
McAllister, M.A.2
Goldstein, E.3
Org, H.K.N.J.4
-
34
-
-
0026453089
-
-
(f) Teranishi, K.; Saito, M.; Fujii, I.; Nakamura, H. Tetrahedron Lett. 1992, 33, 7153-7156.
-
(1992)
Tetrahedron Lett.
, vol.33
, pp. 7153-7156
-
-
Teranishi, K.1
Saito, M.2
Fujii, I.3
Nakamura, H.4
-
35
-
-
0028769374
-
-
(g) Ohkubo, K.; Urata, Y.; Seri, K.; Ishida, H.; Sagawa, T.; Nakashima, T.; Imagawa, Y. J. Mol. Catal. 1994, 90, 355-365.
-
(1994)
J. Mol. Catal.
, vol.90
, pp. 355-365
-
-
Ohkubo, K.1
Urata, Y.2
Seri, K.3
Ishida, H.4
Sagawa, T.5
Nakashima, T.6
Imagawa, Y.7
-
36
-
-
0034155298
-
-
(h) Ohkubo, K.; Sawakuma, K.; Sagawa, T. Polymer 2001, 42, 2263-2266.
-
(2001)
Polymer
, vol.42
, pp. 2263-2266
-
-
Ohkubo, K.1
Sawakuma, K.2
Sagawa, T.3
-
37
-
-
0035825282
-
-
(i) Ohkubo, K.; Sawakuma, K.; Sagawa, T. J. Mol. Catal. A 2001, 165, 1-7.
-
(2001)
J. Mol. Catal. A
, vol.165
, pp. 1-7
-
-
Ohkubo, K.1
Sawakuma, K.2
Sagawa, T.3
-
38
-
-
0024538543
-
-
(a) Warshel, A.; Narayszabo, G.; Sussman, F.; Hwang, J. K. Biochemistry 1989, 28, 3629-3637.
-
(1989)
Biochemistry
, vol.28
, pp. 3629-3637
-
-
Warshel, A.1
Narayszabo, G.2
Sussman, F.3
Hwang, J.K.4
-
40
-
-
0014689979
-
-
(c) Blow, D. M.; Birktoft, J. J.; Hartley, B. S. Nature 1969, 221, 337-340.
-
(1969)
Nature
, vol.221
, pp. 337-340
-
-
Blow, D.M.1
Birktoft, J.J.2
Hartley, B.S.3
-
42
-
-
0035873095
-
-
(e) Massiah, M. A.; Viragh, C.; Reddy, P. M.; Kovach, I. M.; Johnson, J.; Rosenberry, T. L.; Mildvan, A. S. Biochemistry 2001, 40, 5682-5690.
-
(2001)
Biochemistry
, vol.40
, pp. 5682-5690
-
-
Massiah, M.A.1
Viragh, C.2
Reddy, P.M.3
Kovach, I.M.4
Johnson, J.5
Rosenberry, T.L.6
Mildvan, A.S.7
-
43
-
-
0037019547
-
-
(f) Zhang, Y.; Kua, J. McCammon, J. A. J. Am. Chem. Soc. 2002, 124, 10572-10577.
-
(2002)
J. Am. Chem. Soc.
, vol.124
, pp. 10572-10577
-
-
Zhang, Y.1
Kua, J.2
McCammon, J.A.3
-
46
-
-
0001294128
-
-
American Chemical Society: Washington, DC
-
(a) Jorgensen, W. L.; Blake, J. F.; Masura, J. D.; Wierschke, S. G. In ACS Symposium Series 353; American Chemical Society: Washington, DC, 1987; p 200.
-
(1987)
ACS Symposium Series
, vol.353
, pp. 200
-
-
Jorgensen, W.L.1
Blake, J.F.2
Masura, J.D.3
Wierschke, S.G.4
-
50
-
-
0033535010
-
-
(c) Hæffner, F.; Hu, C.-H.; Brinck, T.; Norin, T. J. Mol. Struct. (THEOCHEM) 1999, 459, 85-93.
-
(1999)
J. Mol. Struct. (THEOCHEM)
, vol.459
, pp. 85-93
-
-
Hæffner, F.1
Hu, C.-H.2
Brinck, T.3
Norin, T.4
-
52
-
-
84981621705
-
-
(g) Turner, G. M.; Sherer, E. C.; Shields, G. C. Int. J. Quantum Chem. Quantum Biol. Symp. 1995, 22, 103-112.
-
(1995)
Int. J. Quantum Chem. Quantum Biol. Symp.
, vol.22
, pp. 103-112
-
-
Turner, G.M.1
Sherer, E.C.2
Shields, G.C.3
-
53
-
-
0041559843
-
-
(h) Chong, L. T.; Bandyopadhyay, P.; Scanlan, T. S.; Kuntz, I. D.; Kollman, P. A. J. Comput. Chem. 2003, 24, 1371-1377.
-
(2003)
J. Comput. Chem.
, vol.24
, pp. 1371-1377
-
-
Chong, L.T.1
Bandyopadhyay, P.2
Scanlan, T.S.3
Kuntz, I.D.4
Kollman, P.A.5
-
54
-
-
0034001569
-
-
(i) Zhan, C.-G.; Landry, D. W.; Ornstein, R. L. J. Am. Chem. Soc. 2000, 122, 1522-1530.
-
(2000)
J. Am. Chem. Soc.
, vol.122
, pp. 1522-1530
-
-
Zhan, C.-G.1
Landry, D.W.2
Ornstein, R.L.3
-
55
-
-
0034250628
-
-
(j) Zhan, C.-G.; Landry, D W.; Ornstein, R. L. J. Phys. Chem. A 2000, 104, 7672-7678.
-
(2000)
J. Phys. Chem. A
, vol.104
, pp. 7672-7678
-
-
Zhan, C.-G.1
Landry, D.W.2
Ornstein, R.L.3
-
56
-
-
0034701314
-
-
(k) Zhan, C.-G.; Landry, D. W.; Ornstein, R. L. J. Am. Chem. Soc. 2000, 122, 2621-2627.
-
(2000)
J. Am. Chem. Soc.
, vol.122
, pp. 2621-2627
-
-
Zhan, C.-G.1
Landry, D.W.2
Ornstein, R.L.3
-
61
-
-
0001215393
-
-
(b) Ema, T.; Kobayashi, J.; Maeno, S.; Sakai, T.; Utaka, M. Bull. Chem. Soc. Jpn. 1998, 71, 443-453.
-
(1998)
Bull. Chem. Soc. Jpn.
, vol.71
, pp. 443-453
-
-
Ema, T.1
Kobayashi, J.2
Maeno, S.3
Sakai, T.4
Utaka, M.5
-
64
-
-
0345491105
-
-
(b) Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785-789.
-
(1988)
Phys. Rev. B
, vol.37
, pp. 785-789
-
-
Lee, C.1
Yang, W.2
Parr, R.G.3
-
67
-
-
26844534384
-
-
(b) 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
-
68
-
-
84986468715
-
-
(a) 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
-
69
-
-
36549091139
-
-
(b) Frisch, M. J.; Pople, J. A.; Binkley, J. S. J. Chem. Phys. 1984, 80, 3265-3269.
-
(1984)
J. Chem. Phys.
, vol.80
, pp. 3265-3269
-
-
Frisch, M.J.1
Pople, J.A.2
Binkley, J.S.3
-
70
-
-
84881454506
-
-
Gaussian, Inc.; Pittsburgh, PA
-
(a) 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.; Baboul, A. G.; 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.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Andres, J. L.; Gonzalez, C.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98, revision A.9; Gaussian, Inc.; Pittsburgh, PA, 1998.
-
(1998)
Gaussian 98, Revision A.9
-
-
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 Jr., J.A.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
Baboul, A.G.36
Stefanov, B.B.37
Liu, G.38
Liashenko, A.39
Piskorz, P.40
Komaromi, I.41
Gomperts, R.42
Martin, R.L.43
Fox, D.J.44
Keith, T.45
Al-Laham, M.A.46
Peng, C.Y.47
Nanayakkara, A.48
Challacombe, M.49
Gill, P.M.W.50
Johnson, B.51
Chen, W.52
Wong, M.W.53
Andres, J.L.54
Gonzalez, C.55
Head-Gordon, M.56
Replogle, E.S.57
Pople, J.A.58
more..
-
71
-
-
0141704726
-
-
Gaussian. Inc.; Pittsburgh, PA
-
(b) Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A., Jr.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Lyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Camml, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A. Gaussian 03, revision B.04; Gaussian. Inc.; Pittsburgh, PA, 2003.
-
(2003)
Gaussian 03, Revision B.04
-
-
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 Jr., J.A.7
Vreven, T.8
Kudin, K.N.9
Burant, J.C.10
Millam, J.M.11
Lyengar, S.S.12
Tomasi, J.13
Barone, V.14
Mennucci, B.15
Cossi, M.16
Scalmani, G.17
Rega, N.18
Petersson, G.A.19
Nakatsuji, H.20
Hada, M.21
Ehara, M.22
Toyota, K.23
Fukuda, R.24
Hasegawa, J.25
Ishida, M.26
Nakajima, T.27
Honda, Y.28
Kitao, O.29
Nakai, H.30
Klene, M.31
Li, X.32
Knox, J.E.33
Hratchian, H.P.34
Cross, J.B.35
Adamo, C.36
Jaramillo, J.37
Gomperts, R.38
Stratmann, R.E.39
Yazyev, O.40
Austin, A.J.41
Camml, R.42
Pomelli, C.43
Ochterski, J.W.44
Ayala, P.Y.45
Morokuma, K.46
Voth, G.A.47
Salvador, P.48
Dannenberg, J.J.49
Zakrzewski, V.G.50
Dapprich, S.51
Daniels, A.D.52
Strain, M.C.53
Farkas, O.54
Malick, D.K.55
Rabuck, A.D.56
Raghavachari, K.57
Foresman, J.B.58
Ortiz, J.V.59
Cui, Q.60
Baboul, A.G.61
Clifford, S.62
Cioslowski, J.63
Stefanov, B.B.64
Liu, G.65
Liashenko, A.66
Piskorz, P.67
Komaromi, I.68
Martin, R.L.69
Fox, D.J.70
Keith, T.71
Al-Laham, M.A.72
Peng, C.Y.73
Nanayakkara, A.74
Challacombe, M.75
Gill, P.M.W.76
Johnson, B.77
Chen, W.78
Wong, M.W.79
Gonzalez, C.80
Pople, J.A.81
more..
-
72
-
-
84962412356
-
-
note
-
2 of serine is ∼16. However, our purpose is to explore the relationship on the conformational preferences of the transition states and intermediates in transacylation to the phosphonate inhibitors. The proton transfer, itself, would not affect the conformational preference of the transacylation, because, in the transition state, the proton becomes attached to histidine.
-
-
-
-
76
-
-
84946893847
-
-
(a) Miertus, S.; Scrocco, E.; Tomasi, J. Chem. Phys. 1981, 55, 117-129.
-
(1981)
Chem. Phys.
, vol.55
, pp. 117-129
-
-
Miertus, S.1
Scrocco, E.2
Tomasi, J.3
-
77
-
-
84962359221
-
-
(b) Barone, V.; Cammi, R.; Tomasi, J. Chem. Phys. Lett. 1996, 255, 327-335.
-
(1996)
Chem. Phys. Lett.
, vol.255
, pp. 327-335
-
-
Barone, V.1
Cammi, R.2
Tomasi, J.3
-
78
-
-
84961986752
-
-
(c) Cossi, M.; Scalmani, G.; Rega, N.; Barone, V. J. Chem. Phys. 2002, 117, 43-54.
-
(2002)
J. Chem. Phys.
, vol.117
, pp. 43-54
-
-
Cossi, M.1
Scalmani, G.2
Rega, N.3
Barone, V.4
-
79
-
-
2442521209
-
-
(d) Barone, V.; Improta, R.; Rega, N. Theor. Chem. Acc. 2004, 111, 237-245.
-
(2004)
Theor. Chem. Acc.
, vol.111
, pp. 237-245
-
-
Barone, V.1
Improta, R.2
Rega, N.3
-
81
-
-
1542356431
-
-
(f) Foresman, J. B.; Keith, T. A.; Wiberg, K. B.; Snoonian, J.; Frisch, M. J. J. Phys. Chem. 1996, 100, 16098-16104.
-
(1996)
J. Phys. Chem.
, vol.100
, pp. 16098-16104
-
-
Foresman, J.B.1
Keith, T.A.2
Wiberg, K.B.3
Snoonian, J.4
Frisch, M.J.5
-
83
-
-
84962353268
-
-
note
-
N2) reaction path for the transacylation of methyl acetate. The activation free energies for the concerted pathway are 3.9, 10.7, and 17.1 kcal/mol in the gas phase, protein, and water, therefore, the stepwise mechanism via tetrahedral intermediate was favored to the concerted one.
-
-
-
-
84
-
-
40849151148
-
-
(a) Sutor, D. J. Nature 1962, 195, 68-69.
-
(1962)
Nature
, vol.195
, pp. 68-69
-
-
Sutor, D.J.1
-
86
-
-
0000216832
-
-
(c) Desiraju, G. R. Acc. Chem. Res. 1996, 29, 441-449.
-
(1996)
Chem. Res.
, vol.29
, pp. 441-449
-
-
Acc, D.G.R.1
-
88
-
-
0033599295
-
-
(e) Houk, K. N.; Menzer, S.; Newton, S. P.; Raymo, F. M.; Stoddart, J. F.; Williams, D. J. J. Am. Chem. Soc. 1999, 121, 1479-1487.
-
(1999)
J. Am. Chem. Soc.
, vol.121
, pp. 1479-1487
-
-
Houk, K.N.1
Menzer, S.2
Newton, S.P.3
Raymo, F.M.4
Stoddart, J.F.5
Williams, D.J.6
-
89
-
-
0036353951
-
-
(f) Takahashi, O.; Yasunaga, K.; Gondoh, Y.; Kohno,Y.; Saito, K.; Nishio, M. Bull. Chem. Soc. Jpn. 2002, 75, 1777-1783.
-
(2002)
Bull. Chem. Soc. Jpn.
, vol.75
, pp. 1777-1783
-
-
Takahashi, O.1
Yasunaga, K.2
Gondoh, Y.3
Kohno, Y.4
Saito, K.5
Nishio, M.6
-
92
-
-
0036006916
-
-
(b) Venkatesan, V.; Sundararajan, K.; Sankaran, K.; Viswanathan, K. S. Spectrochim. Acta A 2002, 58, 467-478.
-
(2002)
Spectrochim. Acta A
, vol.58
, pp. 467-478
-
-
Venkatesan, V.1
Sundararajan, K.2
Sankaran, K.3
Viswanathan, K.S.4
-
93
-
-
0037194908
-
-
(c) Venkatesan, V.; Sundararajan, K.; Viswanathan, K. S. J. Phys. Chem. A 2002, 106, 7707-7713.
-
(2002)
J. Phys. Chem. A
, vol.106
, pp. 7707-7713
-
-
Venkatesan, V.1
Sundararajan, K.2
Viswanathan, K.S.3
-
94
-
-
0038077306
-
-
The definitions of the conformations of these papers are different from ours
-
(d) Venkatesan, V.; Sundararajan, K.; Viswanathan, K. S. Spectrochim. Acta A 2003, 59, 1497-1507. The definitions of the conformations of these papers are different from ours.
-
(2003)
Spectrochim. Acta A
, vol.59
, pp. 1497-1507
-
-
Venkatesan, V.1
Sundararajan, K.2
Viswanathan, K.S.3
-
96
-
-
0011083499
-
-
-) and σ*(C-OMe) are 5-6 and 4-5 kcal/mol, respectively (see Table SI), (a) Reed, A. E.; Curtiss, L. A.; Weinhold, F. Chem. Reu. 1988, 88, 899-926. (b) Glendening, E. D.; Badenhoop, J. K.; Reed, A. E.; Carpenter, J. E.; Weinhold, F. NBO 4.M.; Theoretical Chemistry Institute, University of Wisconsin: Madison, WI.
-
(1988)
Chem. Reu.
, vol.88
, pp. 899-926
-
-
Reed, A.E.1
Curtiss, L.A.2
Weinhold, F.3
-
97
-
-
0011083499
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-
Theoretical Chemistry Institute, University of Wisconsin: Madison, WI
-
-) and σ*(C-OMe) are 5-6 and 4-5 kcal/mol, respectively (see Table SI), (a) Reed, A. E.; Curtiss, L. A.; Weinhold, F. Chem. Reu. 1988, 88, 899-926. (b) Glendening, E. D.; Badenhoop, J. K.; Reed, A. E.; Carpenter, J. E.; Weinhold, F. NBO 4.M.; Theoretical Chemistry Institute, University of Wisconsin: Madison, WI.
-
NBO 4.M
-
-
Glendening, E.D.1
Badenhoop, J.K.2
Reed, A.E.3
Carpenter, J.E.4
Weinhold, F.5
-
102
-
-
84962374090
-
-
(d) Alagona, G.; Bonaccorsi, R.; Tomasi, J. J. Mol. Struct. (THEOCHEM) 1986, 30, 263-277.
-
(1986)
J. Mol. Struct. (THEOCHEM)
, vol.30
, pp. 263-277
-
-
Alagona, G.1
Bonaccorsi, R.2
Tomasi, J.3
-
106
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84962412371
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note
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3) are similar to those of others, because of the large CH⋯O distances (2.6-2.8 Å); consequently, the CH⋯O hydrogen bonds are negligible.
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-
-
-
107
-
-
0032511418
-
-
Florián, J.; Strajbl, M.; Warshel, A. J. Am. Chem. Soc. 1998, 120, 7959-7966.
-
(1998)
J. Am. Chem. Soc.
, vol.120
, pp. 7959-7966
-
-
Florián, J.1
Strajbl, M.2
Warshel, A.3
-
109
-
-
0000728542
-
-
(b) Lee, F. S.; Chu, Z. T.; Warshel, A. J. Comput. Chem. 1993, 14, 161-185.
-
(1993)
J. Comput. Chem.
, vol.14
, pp. 161-185
-
-
Lee, F.S.1
Chu, Z.T.2
Warshel, A.3
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