-
1
-
-
0037123421
-
-
(a) Hanessian, S.; Mascitti, V.; Rogel, O. J. Org. Chem. 2002, 67, 3346-3354.
-
(2002)
J. Org. Chem
, vol.67
, pp. 3346-3354
-
-
Hanessian, S.1
Mascitti, V.2
Rogel, O.3
-
2
-
-
0032408865
-
-
(b) Murphy, P. V.; Hubbard, R. E.; Manallack, D. T.; Wills, R. E.; Montana, J. G.; Taylor, R. J. K. Bioorg. Med. Chem. 1998, 6, 2421-2439.
-
(1998)
Bioorg. Med. Chem
, vol.6
, pp. 2421-2439
-
-
Murphy, P.V.1
Hubbard, R.E.2
Manallack, D.T.3
Wills, R.E.4
Montana, J.G.5
Taylor, R.J.K.6
-
5
-
-
11544358874
-
-
For reviews on lectins: a
-
For reviews on lectins: (a) Lis, H.; Sharon, N. Chem. Rev. 1998, 98, 637-674.
-
(1998)
Chem. Rev
, vol.98
, pp. 637-674
-
-
Lis, H.1
Sharon, N.2
-
7
-
-
0037136404
-
-
(c) Gabius, H.-J.; André, S.; Kaltner, H.; Siebert, H.-C. Biochim. Biophys. Acta 2002, 1572, 165-177.
-
(2002)
Biochim. Biophys. Acta
, vol.1572
, pp. 165-177
-
-
Gabius, H.-J.1
André, S.2
Kaltner, H.3
Siebert, H.-C.4
-
8
-
-
18844424653
-
-
(d) Ambrosi, M.; Cameron, N. R.; Davis, B. G. Org. Biomol. Chem. 2005, 3, 1593-1608.
-
(2005)
Org. Biomol. Chem
, vol.3
, pp. 1593-1608
-
-
Ambrosi, M.1
Cameron, N.R.2
Davis, B.G.3
-
9
-
-
0042320378
-
-
Vrasidas, I.; André, S.; Valentini, P.; Böck, C.; Lensch, M.; Kaltner, H.; Liskamp, R. M. J.; Gabius, H.-J.; Pieters, R. J. Org. Biomol. Chem. 2003, 1, 803-810.
-
(2003)
Org. Biomol. Chem
, vol.1
, pp. 803-810
-
-
Vrasidas, I.1
André, S.2
Valentini, P.3
Böck, C.4
Lensch, M.5
Kaltner, H.6
Liskamp, R.M.J.7
Gabius, H.-J.8
Pieters, R.J.9
-
10
-
-
0037032293
-
-
(a) Zhang, Z.; Merritt, E. A.; Ahn, M.; Roach, C.; Hou, Z.; Verlinde, C. L. M. J.; Hol, W. G. J.; Fan, E. J. Am. Chem. Soc. 2002, 124, 12991-12998.
-
(2002)
J. Am. Chem. Soc
, vol.124
, pp. 12991-12998
-
-
Zhang, Z.1
Merritt, E.A.2
Ahn, M.3
Roach, C.4
Hou, Z.5
Verlinde, C.L.M.J.6
Hol, W.G.J.7
Fan, E.8
-
11
-
-
0034701264
-
-
(b) Fan, E.; Zhang, Z.; Minke, W. E.; Hou, Z.; Verlinde, C. L. M. J.; Hol, W. G. J. J. Am. Chem. Soc. 2000, 122, 2663-2664.
-
(2000)
J. Am. Chem. Soc
, vol.122
, pp. 2663-2664
-
-
Fan, E.1
Zhang, Z.2
Minke, W.E.3
Hou, Z.4
Verlinde, C.L.M.J.5
Hol, W.G.J.6
-
12
-
-
0034628502
-
-
Kitov, P. I.; Sadowska, J. M.; Mulvey, G.; Arnstrong, G. D.; Ling, H.; Pannu, N. S.; Read, R. J.; Bundle, D. R. Nature (London, U.K.) 2000, 403, 669-672.
-
(2000)
Nature (London, U.K.)
, vol.403
, pp. 669-672
-
-
Kitov, P.I.1
Sadowska, J.M.2
Mulvey, G.3
Arnstrong, G.D.4
Ling, H.5
Pannu, N.S.6
Read, R.J.7
Bundle, D.R.8
-
15
-
-
0032476812
-
-
(c) Mammen, M.; Choi, S.-K.; Whitesides, G. M. Angew. Chem., Int. Ed. 1998, 37, 2754-2794.
-
(1998)
Angew. Chem., Int. Ed
, vol.37
, pp. 2754-2794
-
-
Mammen, M.1
Choi, S.-K.2
Whitesides, G.M.3
-
17
-
-
33746296180
-
-
Kiessling, L. L.; Gestwicki, J. E.; Strong, L. E. Angew. Chem., Int. Ed. 2006, 45, 2348-2368.
-
(2006)
Angew. Chem., Int. Ed
, vol.45
, pp. 2348-2368
-
-
Kiessling, L.L.1
Gestwicki, J.E.2
Strong, L.E.3
-
18
-
-
33750162390
-
-
Dubber, M.; Sperling, O.; Lindhorst, T. K. Org. Biomol. Chem. 2006, 4, 3901-3912.
-
(2006)
Org. Biomol. Chem
, vol.4
, pp. 3901-3912
-
-
Dubber, M.1
Sperling, O.2
Lindhorst, T.K.3
-
21
-
-
17444422910
-
-
Singh, Y.; Renaudet, O.; Defrancq, E.; Dumy, P. Org. Lett. 2005, 7, 1359-1362.
-
(2005)
Org. Lett
, vol.7
, pp. 1359-1362
-
-
Singh, Y.1
Renaudet, O.2
Defrancq, E.3
Dumy, P.4
-
22
-
-
0344515363
-
-
André, S.; Liu, B.; Gabius, H.-J.; Roy, R. Org. Biomol. Chem. 2003, 1, 3909-3916.
-
(2003)
Org. Biomol. Chem
, vol.1
, pp. 3909-3916
-
-
André, S.1
Liu, B.2
Gabius, H.-J.3
Roy, R.4
-
23
-
-
4143099312
-
-
(a) Köhn, M.; Benito, J. M.; Mellet, C. O.; Lindhorst, T. K.; García Fernández, J. M. ChemBioChem 2004, 5, 771-777.
-
(2004)
ChemBioChem
, vol.5
, pp. 771-777
-
-
Köhn, M.1
Benito, J.M.2
Mellet, C.O.3
Lindhorst, T.K.4
García Fernández, J.M.5
-
26
-
-
33846503318
-
-
(b) Nepogodiev, S. A.; Dedola, S.; Marmuse, L.; de Oliveira, M. T.; Field, R. A. Carbohydr. Res. 2007, 342, 529-540.
-
(2007)
Carbohydr. Res
, vol.342
, pp. 529-540
-
-
Nepogodiev, S.A.1
Dedola, S.2
Marmuse, L.3
de Oliveira, M.T.4
Field, R.A.5
-
27
-
-
33751007253
-
-
(c) Ballell, L.; van Scherpenzeel, M.; Buchalova, K.; Liskamp, R. M. J.; Pieters, R. J. Org. Biomol. Chem. 2006, 4, 4387-4394.
-
(2006)
Org. Biomol. Chem
, vol.4
, pp. 4387-4394
-
-
Ballell, L.1
van Scherpenzeel, M.2
Buchalova, K.3
Liskamp, R.M.J.4
Pieters, R.J.5
-
28
-
-
23944479420
-
-
(d) Pérez-Balderas, F.; Hernández-Mateo, F.; Santoyo-González, F. Tetrahedron 2005, 61, 9338-9348.
-
(2005)
Tetrahedron
, vol.61
, pp. 9338-9348
-
-
Pérez-Balderas, F.1
Hernández-Mateo, F.2
Santoyo-González, F.3
-
29
-
-
84867726453
-
-
Bock, V. D.; Hiemstra, H.; van Maarseveen, J. H. Eur. J. Org. Chem. 2006, 1, 51-68.
-
(2006)
Eur. J. Org. Chem
, vol.1
, pp. 51-68
-
-
Bock, V.D.1
Hiemstra, H.2
van Maarseveen, J.H.3
-
31
-
-
33645474488
-
-
(a) Hashimoto, M.; Morimoto, M.; Saimoto, H.; Shigemasa, Y.; Sato, T. Bioconjugate Chem. 2006, 17, 309-316.
-
(2006)
Bioconjugate Chem
, vol.17
, pp. 309-316
-
-
Hashimoto, M.1
Morimoto, M.2
Saimoto, H.3
Shigemasa, Y.4
Sato, T.5
-
33
-
-
0242289316
-
-
(c) Kalovidouris, S. A.; Blixt, O.; Nelson, A.; Vidal, S.; Turnbull, W. B.; Paulson, J. C.; Stoddart, J. F. J. Org. Chem. 2003, 68, 8485-8493.
-
(2003)
J. Org. Chem
, vol.68
, pp. 8485-8493
-
-
Kalovidouris, S.A.1
Blixt, O.2
Nelson, A.3
Vidal, S.4
Turnbull, W.B.5
Paulson, J.C.6
Stoddart, J.F.7
-
34
-
-
1842844255
-
-
(d) Turnbull, W. B.; Kalovidouris, S. A.; Stoddart, J. F. Chem. - Eur. J. 2002, 8, 2988-3000.
-
(2002)
Chem. - Eur. J
, vol.8
, pp. 2988-3000
-
-
Turnbull, W.B.1
Kalovidouris, S.A.2
Stoddart, J.F.3
-
35
-
-
85044704201
-
-
(e) Turnbull, W. B.; Pease, A. R.; Stoddart, J. F. ChemBioChem. 2000, 1, 70-74.
-
(2000)
ChemBioChem
, vol.1
, pp. 70-74
-
-
Turnbull, W.B.1
Pease, A.R.2
Stoddart, J.F.3
-
36
-
-
0031825396
-
-
(f) Colonna, B.; Harding, V. D.; Nepogodiev, S. A.; Raymo, F. M.; Spencer, N.; Stoddart, J. F. Chem. - Eur. J. 1998, 4, 1244-1254.
-
(1998)
Chem. - Eur. J
, vol.4
, pp. 1244-1254
-
-
Colonna, B.1
Harding, V.D.2
Nepogodiev, S.A.3
Raymo, F.M.4
Spencer, N.5
Stoddart, J.F.6
-
37
-
-
0038337772
-
-
(a) Murphy, P. V.; Bradley, H.; Tosin, M.; Pitt, N.; Fitzpatrick, G. M.; Glass, W. K. J. Org. Chem. 2003, 68, 5692-5704.
-
(2003)
J. Org. Chem
, vol.68
, pp. 5692-5704
-
-
Murphy, P.V.1
Bradley, H.2
Tosin, M.3
Pitt, N.4
Fitzpatrick, G.M.5
Glass, W.K.6
-
39
-
-
13444263565
-
-
(c)Tosin, M.; Gouin, S. G.; Murphy, P. V. Org. Lett. 2005, 7, 211-214.
-
(2005)
Org. Lett
, vol.7
, pp. 211-214
-
-
Tosin, M.1
Gouin, S.G.2
Murphy, P.V.3
-
41
-
-
33846915674
-
-
For reviews, see: a
-
For reviews, see: (a) Vargas-Berenguel, A.; Ortega-Caballero, F.; Casas-Solvas, J. M. Mini-Rev. Org. Chem. 2007, 4, 1-14.
-
(2007)
Mini-Rev. Org. Chem
, vol.4
, pp. 1-14
-
-
Vargas-Berenguel, A.1
Ortega-Caballero, F.2
Casas-Solvas, J.M.3
-
42
-
-
33846404666
-
-
(b) Ortiz Mellet, C.; Defaye, J.; García Fernández, J. M. J. Incl. Phenom. Macrocycl. Chem. 2006, 56, 149-159.
-
(2006)
J. Incl. Phenom. Macrocycl. Chem
, vol.56
, pp. 149-159
-
-
Ortiz Mellet, C.1
Defaye, J.2
García Fernández, J.M.3
-
43
-
-
0037012746
-
-
(c) Ortiz Mellet, C.; Defaye, J.; García Fernández, J. M. Chem. - Eur. J. 2002, 8, 1982-1990.
-
(2002)
Chem. - Eur. J
, vol.8
, pp. 1982-1990
-
-
Ortiz Mellet, C.1
Defaye, J.2
García Fernández, J.M.3
-
44
-
-
33750197673
-
-
(a) Sperling, O.; Fuchs, A.; Lindhorst, T. K. Org. Biomol. Chem. 2006, 4, 3913-3922.
-
(2006)
Org. Biomol. Chem
, vol.4
, pp. 3913-3922
-
-
Sperling, O.1
Fuchs, A.2
Lindhorst, T.K.3
-
45
-
-
25844501523
-
-
(b) Gao, Y.; Eguchi, A.; Kakehi, K.; Lee, Y. C. Bioorg. Med. Chem. 2005, 13, 6151-6157.
-
(2005)
Bioorg. Med. Chem
, vol.13
, pp. 6151-6157
-
-
Gao, Y.1
Eguchi, A.2
Kakehi, K.3
Lee, Y.C.4
-
46
-
-
0035122334
-
-
(a) Haubner, R.; Wester, H.-J.; Burkhart, F.; Senekowitsch-Schmidtke, R.; Weber, W.; Goodman, S. L.; Kessler, H.; Schwaiger, M. J. Nucl. Med. 2001, 42, 326-336.
-
(2001)
J. Nucl. Med
, vol.42
, pp. 326-336
-
-
Haubner, R.1
Wester, H.-J.2
Burkhart, F.3
Senekowitsch-Schmidtke, R.4
Weber, W.5
Goodman, S.L.6
Kessler, H.7
Schwaiger, M.8
-
47
-
-
25444503494
-
-
(b) Beer, A. J.; Haubner, R.; Goebel, M.; Luderschmidt, S.; Spikler, M. E.; Wester, H.-J.; Weber, W. A.; Schwaiger, M. J. Nucl. Med. 2005, 46, 1333-1341.
-
(2005)
J. Nucl. Med
, vol.46
, pp. 1333-1341
-
-
Beer, A.J.1
Haubner, R.2
Goebel, M.3
Luderschmidt, S.4
Spikler, M.E.5
Wester, H.-J.6
Weber, W.A.7
Schwaiger, M.8
-
48
-
-
34250667996
-
-
Gouin, S. G.; Bultel, L.; Falentin, C.; Kovensky, J. Eur. J. Org. Chem. 2007, 7, 1160-1167.
-
(2007)
Eur. J. Org. Chem
, vol.7
, pp. 1160-1167
-
-
Gouin, S.G.1
Bultel, L.2
Falentin, C.3
Kovensky, J.4
-
49
-
-
33748654204
-
-
For selected examples of applications of the ELLA protocol, see: a
-
For selected examples of applications of the ELLA protocol, see: (a) Smiljanic, N.; Moreau, V.; Yockot, D.; Benito, J. M.; García Fernández, J. M.; Djedaïni-Pilard, F. Angew. Chem., Int. Ed. 2006, 45, 5465-5468.
-
(2006)
Angew. Chem., Int. Ed
, vol.45
, pp. 5465-5468
-
-
Smiljanic, N.1
Moreau, V.2
Yockot, D.3
Benito, J.M.4
García Fernández, J.M.5
Djedaïni-Pilard, F.6
-
50
-
-
4143063646
-
-
(b) Benito, J. M.; Gómez-García, M.; Ortiz Mellet, C.; Baussanne, I.; Defaye, J.; García Fernández, J. M. J. Am. Chem. Soc. 2004, 126, 10355-10366.
-
(2004)
J. Am. Chem. Soc
, vol.126
, pp. 10355-10366
-
-
Benito, J.M.1
Gómez-García, M.2
Ortiz Mellet, C.3
Baussanne, I.4
Defaye, J.5
García Fernández, J.M.6
-
51
-
-
0034000691
-
-
(c) Corbell, J. B.; Lundquist, J. J.; Toone, E. J. Tetrahedron: Asymmetry 2000, 11, 95-111.
-
(2000)
Tetrahedron: Asymmetry
, vol.11
, pp. 95-111
-
-
Corbell, J.B.1
Lundquist, J.J.2
Toone, E.J.3
-
52
-
-
0031951680
-
-
(d) Roy, R.; Pagé, D.; Figueroa Pérez, S.; Verez Bencomo, V. Glycoconjugate J. 1998, 15, 251-263.
-
(1998)
Glycoconjugate J
, vol.15
, pp. 251-263
-
-
Roy, R.1
Pagé, D.2
Figueroa Pérez, S.3
Verez Bencomo, V.4
-
54
-
-
0342894827
-
-
(b) Jiménez-Blanco, J. L.; García Fernández, J. M.; Gadelle, A.; Defaye, J. Carbohydr. Res. 1997, 303, 367-372.
-
(1997)
Carbohydr. Res
, vol.303
, pp. 367-372
-
-
Jiménez-Blanco, J.L.1
García Fernández, J.M.2
Gadelle, A.3
Defaye, J.4
-
57
-
-
0037099395
-
-
Rostovtsev, V. V.; Green, L. G.; Fokin, V. V.; Sharpless, K. B. Angew. Chem., Int. Ed. 2002, 41, 2596-2599.
-
(2002)
Angew. Chem., Int. Ed
, vol.41
, pp. 2596-2599
-
-
Rostovtsev, V.V.1
Green, L.G.2
Fokin, V.V.3
Sharpless, K.B.4
-
59
-
-
4143137653
-
-
(a) Bouckaert, J.; Hamelryck, T.; Wyns, L.; Loris, R. Curr. Opin. Struct. Biol. 2001, 11, 635-643.
-
(2001)
Curr. Opin. Struct. Biol
, vol.11
, pp. 635-643
-
-
Bouckaert, J.1
Hamelryck, T.2
Wyns, L.3
Loris, R.4
-
62
-
-
0015677671
-
-
(b) Van Wauve, J.-P.; Loontiens, F. G.; Carchon, H. A.; De Bruyne, C. K. Carbohydr. Res. 1973, 30, 249.
-
(1973)
Carbohydr. Res
, vol.30
, pp. 249
-
-
Van Wauve, J.-P.1
Loontiens, F.G.2
Carchon, H.A.3
De Bruyne, C.K.4
-
63
-
-
0015666963
-
-
(c) Loontiens, F. G.; Van Wauve, J.-P.; De Gussem, R.; De Bruyne, C. K. Carbohydr. Res. 1973, 30, 51.
-
(1973)
Carbohydr. Res
, vol.30
, pp. 51
-
-
Loontiens, F.G.1
Van Wauve, J.-P.2
De Gussem, R.3
De Bruyne, C.K.4
-
64
-
-
0016634478
-
-
(d) Van Wauve, J.-P.; Loontiens, F. G.; De Bruyne, C. K. Biochim. Biophys. Acta 1975, 379, 456.
-
(1975)
Biochim. Biophys. Acta
, vol.379
, pp. 456
-
-
Van Wauve, J.-P.1
Loontiens, F.G.2
De Bruyne, C.K.3
-
65
-
-
36649005489
-
-
(e) Pagé, D.; Zanini, D.; Roy, R. Bioorg. Med. Chem. 1996, 4, 1944-1961.
-
(1996)
Bioorg. Med. Chem
, vol.4
, pp. 1944-1961
-
-
Pagé, D.1
Zanini, D.2
Roy, R.3
-
66
-
-
0024596176
-
-
(a) Hamodrakas, S. J.; Alexandraki, E.; Troganis, A.; Stassinopoulou, C. I. Int. J. Biol. Macromol. 1989, 11, 17-22.
-
(1989)
Int. J. Biol. Macromol
, vol.11
, pp. 17-22
-
-
Hamodrakas, S.J.1
Alexandraki, E.2
Troganis, A.3
Stassinopoulou, C.I.4
-
67
-
-
0030004243
-
-
(b) Kanellopoulos, P.; Pavlou, K.; Perrakis, A.; Agianian, B.; Vorgias, C. E.; Mavrommatis, C.; Soufi, M.; Tucker, P. A.; Hamodrakas, S. J. Struct. Biol. 1996, 116, 345-355.
-
(1996)
J. Struct. Biol
, vol.116
, pp. 345-355
-
-
Kanellopoulos, P.1
Pavlou, K.2
Perrakis, A.3
Agianian, B.4
Vorgias, C.E.5
Mavrommatis, C.6
Soufi, M.7
Tucker, P.A.8
Hamodrakas, S.9
-
68
-
-
0034000691
-
-
Corbell, J. B.; Lundquist, J. J.; Toone, E. J. Tetrahedron: Asymmetry 2000, 11, 95-111.
-
(2000)
Tetrahedron: Asymmetry
, vol.11
, pp. 95-111
-
-
Corbell, J.B.1
Lundquist, J.J.2
Toone, E.J.3
-
69
-
-
0034630834
-
-
Formation of soluble aggregates between Con A and rigid oligomannosides has been observed. However, in solution, lectin recruitement should be reflected in activation, rather than inhibition, of the association of the lectin to the reference mannan fixed in the microplate well surface upon addition of the multi-valent ligands, resulting in abnormal inhibition curves, which was not the present case. See: (a) Burke, S. D.; Zhao, Q.; Schuster, C.; Kiessling, L. L. J. Am. Chem. Soc. 2000, 122, 4518-4519.
-
Formation of soluble aggregates between Con A and rigid oligomannosides has been observed. However, in solution, lectin recruitement should be reflected in activation, rather than inhibition, of the association of the lectin to the reference mannan fixed in the microplate well surface upon addition of the multi-valent ligands, resulting in abnormal inhibition curves, which was not the present case. See: (a) Burke, S. D.; Zhao, Q.; Schuster, C.; Kiessling, L. L. J. Am. Chem. Soc. 2000, 122, 4518-4519.
-
-
-
-
70
-
-
0346981999
-
-
(b) Gestwlcki, J. E.; Cairo, C. W.; Strong, L. E.; Oetjen, K. A.; Kiessling, L. L. J. Am. Chem. Soc. 2002, 124, 14922-14933.
-
(2002)
J. Am. Chem. Soc
, vol.124
, pp. 14922-14933
-
-
Gestwlcki, J.E.1
Cairo, C.W.2
Strong, L.E.3
Oetjen, K.A.4
Kiessling, L.L.5
-
71
-
-
20444397100
-
-
Gómez-García, M.; Benito, J. M.; Rodríguez-Lucena, D.; Yu, J.-X.; Chmurski, K.; Ortiz Mellet, C.; Gutiérrez Gallego, R.; Maestre, A.; Defaye, J.; García Fernández, J. M. J. Am. Chem. Soc. 2005, 127, 7970-7971.
-
(2005)
J. Am. Chem. Soc
, vol.127
, pp. 7970-7971
-
-
Gómez-García, M.1
Benito, J.M.2
Rodríguez-Lucena, D.3
Yu, J.-X.4
Chmurski, K.5
Ortiz Mellet, C.6
Gutiérrez Gallego, R.7
Maestre, A.8
Defaye, J.9
García Fernández, J.M.10
-
72
-
-
0028325299
-
-
Con A is known to possess an extended binding site for the Manp-a(1 → 3)-[Manp-a(1 → 6)]-Man trisaccharide core. See: (a) Mandal, D. K.; Battachariyya, L.; Koening, S. H.; Brown, R. D., III; Oscarson, S.; Brewer, C. F. Biochemistry 1994, 33, 1157.
-
Con A is known to possess an extended binding site for the Manp-a(1 → 3)-[Manp-a(1 → 6)]-Man trisaccharide core. See: (a) Mandal, D. K.; Battachariyya, L.; Koening, S. H.; Brown, R. D., III; Oscarson, S.; Brewer, C. F. Biochemistry 1994, 33, 1157.
-
-
-
-
73
-
-
0029990425
-
-
(b) Weatherman, R. V.; Mortell, K. H.; Chervenak, M.; Kiessling, L. L.; Toone, E. J. Biochemistry 1996, 35, 3619-3624.
-
(1996)
Biochemistry
, vol.35
, pp. 3619-3624
-
-
Weatherman, R.V.1
Mortell, K.H.2
Chervenak, M.3
Kiessling, L.L.4
Toone, E.J.5
-
76
-
-
0035425778
-
-
(b) Basma, M.; Sundara, S.; Calgan, D.; Varnali, T.; Woods, R. J. J. Comput. Chem. 2001, 22, 1125-1137.
-
(2001)
J. Comput. Chem
, vol.22
, pp. 1125-1137
-
-
Basma, M.1
Sundara, S.2
Calgan, D.3
Varnali, T.4
Woods, R.J.5
-
78
-
-
3042524904
-
-
(a) Bayly, C. I.; Cieplak, P.; Cornell, W. D.; Kollman, P. A. J. Chem. Phys. 1993, 97, 10269-10280.
-
(1993)
J. Chem. Phys
, vol.97
, pp. 10269-10280
-
-
Bayly, C.I.1
Cieplak, P.2
Cornell, W.D.3
Kollman, P.A.4
-
82
-
-
0000667030
-
-
Cornell, W. D.; Cieplak, P.; Kollman, P. A. J. Am. Chem. Soc. 1993, 115, 9620-9631.
-
(1993)
J. Am. Chem. Soc
, vol.115
, pp. 9620-9631
-
-
Cornell, W.D.1
Cieplak, P.2
Kollman, P.A.3
-
83
-
-
33750513038
-
Automatic and Highly Reproducible RESP and ESP Charge Derivation: Application to the Development of Programs RED and X RED
-
Anaheim, CA, March 28 to April 1, ACS: Washington, DC
-
Pigache, A.; Cieplak, P.; Dupradeau, F.-Y. Automatic and Highly Reproducible RESP and ESP Charge Derivation: Application to the Development of Programs RED and X RED, 227th ACS National Meeting, Anaheim, CA, March 28 to April 1, 2004; ACS: Washington, DC, 2004.
-
(2004)
227th ACS National Meeting
-
-
Pigache, A.1
Cieplak, P.2
Dupradeau, F.-Y.3
-
84
-
-
36649006377
-
-
RRMS (relative root mean square value between MEP calculated by quantum mechanics and that generated using the derived charge values) of 0.126 was obtained for the fit. Intra-molecular charge constraints, intermolecular charge constraints, charge value equivalencing between the different molecular orientations and conformations, and the hyperbolic constraint of the restrained fit are accountable for an increase of 0.005, 0.003, 0.010, and 0.006 of the RRMS value, respectively. These values rigorously demonstrate the strength and weakness of the approach followed. The RESP charge derivation procedure was automatically carried out using the RESP ESP charge Derive (R.E.D, program (http://q4md-forcefieldtools.org/RED/).41 The RESP atom charge values and FFTPDB were submitted in the RESP ESP charge DDataBase (R.E.DD.B, ) and are available as the F-71 R.E.DD.B. project code as a suite of files in the Tripos mol2 file format cons
-
41 The RESP atom charge values and FFTPDB were submitted in the RESP ESP charge DDataBase (R.E.DD.B.) (http://q4md-forcefieldtools.org/REDDB/) and are available as the "F-71" R.E.DD.B. project code as a suite of files in the Tripos mol2 file format considered as force field library precursors (http://www.tripos.com/ index.php?family=modules,-SimplePage,,,&page=sup_mol2&s=0).
-
-
-
-
86
-
-
0034699064
-
-
Baussanne, I.; Benito, J. M.; Ortiz Mellet, C.; García Fernández, J. M.; Law, H.; Defaye, J. Chem. Commun. 2000, 1489-1490.
-
(2000)
Chem. Commun
, pp. 1489-1490
-
-
Baussanne, I.1
Benito, J.M.2
Ortiz Mellet, C.3
García Fernández, J.M.4
Law, H.5
Defaye, J.6
-
87
-
-
36649035857
-
-
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, Gonzalez, C, 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.11; Gaussian, Inc, Pittsburgh, PA, 1998
-
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.; Gonzalez, C.; 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.11; Gaussian, Inc.: Pittsburgh, PA, 1998.
-
-
-
-
90
-
-
0029633186
-
-
(a) Pearlman, D. A.; Case, D. A.; Caldwell, J. W.; Ross, W. S.; Cheatham, T. E., III; DeBolt, S.; Ferguson, D.; Seibel, G.; Kollman, P. A. Comput. Phys. Commun. 1995, 91, 1-41.
-
(1995)
Comput. Phys. Commun
, vol.91
, pp. 1-41
-
-
Pearlman, D.A.1
Case, D.A.2
Caldwell, J.W.3
Ross, W.S.4
Cheatham III, T.E.5
DeBolt, S.6
Ferguson, D.7
Seibel, G.8
Kollman, P.A.9
-
91
-
-
9244260409
-
-
University of California, San Francisco: San Francisco
-
(b) Case, D. A.; Darden, T. A.; Cheatham, T. E., III; Simmerling, C. L.; Wang, J.; Duke, R. E.; Luo, R.; Merz, K. M.; Wang, B.; Pearlman, D. A.; Crowley, M.; Brozell, S.; Tsui, V.; Gohlke, H.; Mongan, J.; Hornak, V.; Cui, G.; Beroza, P.; Schafmeister, C.; Caldwell, J. W.; Ross, W. S.; Kollman, P. A. AMBER 8; University of California, San Francisco: San Francisco, 2004.
-
(2004)
AMBER 8
-
-
Case, D.A.1
Darden, T.A.2
Cheatham III, T.E.3
Simmerling, C.L.4
Wang, J.5
Duke, R.E.6
Luo, R.7
Merz, K.M.8
Wang, B.9
Pearlman, D.A.10
Crowley, M.11
Brozell, S.12
Tsui, V.13
Gohlke, H.14
Mongan, J.15
Hornak, V.16
Cui, G.17
Beroza, P.18
Schafmeister, C.19
Caldwell, J.W.20
Ross, W.S.21
Kollman, P.A.22
more..
-
92
-
-
0004016501
-
-
Jorgensen, W. L.; Chandrasekhar, J.; Madura, J.; Klein, M. L. J. Chem. Phys. 1983, 79, 926-935.
-
(1983)
J. Chem. Phys
, vol.79
, pp. 926-935
-
-
Jorgensen, W.L.1
Chandrasekhar, J.2
Madura, J.3
Klein, M.L.4
-
93
-
-
27644456343
-
-
Dupradeau, F.-Y.; Case, D. A.; Yu, C.; Jimenez, R.; Romesberg, F. E. J. Am. Chem. Soc. 2005, 127, 15612-15617.
-
(2005)
J. Am. Chem. Soc
, vol.127
, pp. 15612-15617
-
-
Dupradeau, F.-Y.1
Case, D.A.2
Yu, C.3
Jimenez, R.4
Romesberg, F.E.5
-
94
-
-
2942532422
-
-
Wang, J.; Wolf, R. M.; Caldwell, J. W.; Kollman, P. A.; Case, D. A. J. Comput. Chem. 2004, 25, 1157-1174.
-
(2004)
J. Comput. Chem
, vol.25
, pp. 1157-1174
-
-
Wang, J.1
Wolf, R.M.2
Caldwell, J.W.3
Kollman, P.A.4
Case, D.A.5
-
95
-
-
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
-
96
-
-
0029878720
-
-
Humphrey, W.; Dalke, A.; Schulten, K. J. Mol. Graphics 1996, 14, 33-38.
-
(1996)
J. Mol. Graphics
, vol.14
, pp. 33-38
-
-
Humphrey, W.1
Dalke, A.2
Schulten, K.3
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