-
3
-
-
0034213131
-
-
(a) Latha, P. G.; Evans, D. A.; Panikkar, K. R.; Jayavardhanan, K. K. Fitoterapia 2000, 71, 223.
-
(2000)
Fitoterapia
, vol.71
, pp. 223
-
-
Latha, P.G.1
Evans, D.A.2
Panikkar, K.R.3
Jayavardhanan, K.K.4
-
4
-
-
0024554328
-
-
(b) Bandara, B. M.; Kumar, N. S.; Samaranayake, K. M. J. Ethnopharmacol. 1989, 25, 73.
-
(1989)
J. Ethnopharmacol.
, vol.25
, pp. 73
-
-
Bandara, B.M.1
Kumar, N.S.2
Samaranayake, K.M.3
-
5
-
-
0037870319
-
-
(a) Sato, M.; Tanaka, H.; Fujiwara, S.; Hirata, M.; Yamaguchi, R.; Etoh, H.; Tokuda, C. Phytomedicine 2003, 10, 427.
-
(2003)
Phytomedicine
, vol.10
, pp. 427
-
-
Sato, M.1
Tanaka, H.2
Fujiwara, S.3
Hirata, M.4
Yamaguchi, R.5
Etoh, H.6
Tokuda, C.7
-
6
-
-
0035199743
-
-
(b) Seo, E. K.; Kim, N. C.; Mi, Q.; Chai, H.; Wani, M. E.; Navarro, H. A.; Burgess, J. P.; Graham, J. G.; Cabieses, F.; Tan, G. T., Farnsworth, N. R.; Pezzuto, J. M.; Kinghorn, A. D. J. Nat. Prod. 2001, 64, 1483.
-
(2001)
Nat. Prod.
, vol.64
, pp. 1483
-
-
Seo, E.K.1
Kim, N.C.2
Mi, Q.3
Chai, H.4
Wani, M.E.5
Navarro, H.A.6
Burgess, J.P.7
Graham, J.G.8
Cabieses, F.9
Tan, G.T.10
Farnsworth, N.R.11
Pezzuto, J.M.12
Kinghorn, A.D.J.13
-
7
-
-
0030946158
-
-
(c) McKee, T. C.; Bokesch, H. R.; McCormick, J. L.; Rashid, M. A.; Spielvogel, D.; Gustafson, K. R.; Alavanja, M. M.; Cardelline, J. H. II, Boyd, M. R. J. Nat. Prod. 1997, 60, 431.
-
(1997)
J. Nat. Prod.
, vol.60
, pp. 431
-
-
McKee, T.C.1
Bokesch, H.R.2
McCormick, J.L.3
Rashid, M.A.4
Spielvogel, D.5
Gustafson, K.R.6
Alavanja, M.M.7
Cardelline II, J.H.8
Boyd, M.R.9
-
8
-
-
3042520767
-
-
Alagona, G.; Ghio, C.; Monti, S. Phys. Chem. Chem. Phys. 2004, 6, 2849.
-
(2004)
Phys. Chem. Chem. Phys.
, vol.6
, pp. 2849
-
-
Alagona, G.1
Ghio, C.2
Monti, S.3
-
9
-
-
25444471870
-
-
Manuscript in preparation
-
Alagona, G.; Ghio, C. Manuscript in preparation.
-
-
-
Alagona, G.1
Ghio, C.2
-
11
-
-
0004195760
-
-
University of California: San Francisco
-
(a) Case, D. A.; Pearlman, D. A.; Caldwell, J. W.; Cheatham, T. E., III; Wang, J.; Ross, W. S.; Simmerling, C. L.; Darden, T. A.; Merz, K. M.; Stanton, R. V.; Cheng, A. L.; Vincent, J. J.; Crouley, M.; Tsui, V.; Gohlke, H.; Radmer, R. J.; Duan, Y.; Pitera, J.; Massova, I.; Seibel, G. L.; Singh, U. C.; Weiner, P. K.; Kollman, P. A. AMBER 7; University of California: San Francisco, 2002.
-
(2002)
AMBER 7
-
-
Case, D.A.1
Pearlman, D.A.2
Caldwell, J.W.3
Cheatham III, T.E.4
Wang, J.5
Ross, W.S.6
Simmerling, C.L.7
Darden, T.A.8
Merz, K.M.9
Stanton, R.V.10
Cheng, A.L.11
Vincent, J.J.12
Crouley, M.13
Tsui, V.14
Gohlke, H.15
Radmer, R.J.16
Duan, Y.17
Pitera, J.18
Massova, I.19
Seibel, G.L.20
Singh, U.C.21
Weiner, P.K.22
Kollman, P.A.23
more..
-
12
-
-
2942532422
-
-
(b) Wang, J.; Wolf, R. M.; Caldwell, J. W.; Kollman, P. A.; Case, D. A. J. Comput. Chem. 2004, 25, 1157.
-
(2004)
J. Comput. Chem.
, vol.25
, pp. 1157
-
-
Wang, J.1
Wolf, R.M.2
Caldwell, J.W.3
Kollman, P.A.4
Case, D.A.5
-
13
-
-
33846823909
-
-
(a) Darden, T.; York, D.; Pedersen, L. J. Chem. Phys. 1993, 98, 10089.
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 10089
-
-
Darden, T.1
York, D.2
Pedersen, L.3
-
14
-
-
33645961739
-
-
(b) Essmann, U.; Perera, L.; Berkowitz, M. L.; Darden, T.; Lee, H.; Pedersen, L. G. J. Chem. Phys. 1995, 101, 8577.
-
(1995)
J. Chem. Phys.
, vol.101
, pp. 8577
-
-
Essmann, U.1
Perera, L.2
Berkowitz, M.L.3
Darden, T.4
Lee, H.5
Pedersen, L.G.6
-
16
-
-
33750587438
-
-
Berendsen, H. J. C.; Postma, J. P. M.; vanGunsteren, W. F.; DiNola, A.; Haak, J. R. J. Comput. Phys. 1984, 81, 3684.
-
(1984)
J. Comput. Phys.
, vol.81
, pp. 3684
-
-
Berendsen, H.J.C.1
Postma, J.P.M.2
VanGunsteren, W.F.3
DiNola, A.4
Haak, J.R.5
-
18
-
-
84986516411
-
-
(a) Cieplak, P.; Cornell, W. D.; Bayly, C. I.; Kollman, P. A. J. Comput. Chem. 1995, 16, 1357.
-
(1995)
J. Comput. Chem.
, vol.16
, pp. 1357
-
-
Cieplak, P.1
Cornell, W.D.2
Bayly, C.I.3
Kollman, P.A.4
-
19
-
-
3042524904
-
-
(b) Bayly, C. I.; Cieplak, P.; Cornell, W. D.; Kollman, P. A. J. Phys. Chem. 1993, 97, 10269.
-
(1993)
J. Phys. Chem.
, vol.97
, pp. 10269
-
-
Bayly, C.I.1
Cieplak, P.2
Cornell, W.D.3
Kollman, P.A.4
-
20
-
-
33646940952
-
-
Ryckaert, J. P.; Ciccotti, G.; Berendsen, H. J. J. Comput. Phys. 1977, 23, 327.
-
(1977)
J. Comput. Phys.
, vol.23
, pp. 327
-
-
Ryckaert, J.P.1
Ciccotti, G.2
Berendsen, H.J.3
-
21
-
-
0029170114
-
-
Other authors support PME because of its attractive feature of keeping the starting conformations stable during dynamics: (a) Cheatham, T. E.; Miller, J. L.; Fox, T.; Darden, T. A.; Kollman, P. A. J. Am. Chem. Soc. 1995, 117, 4193.
-
(1995)
J. Am. Chem. Soc.
, vol.117
, pp. 4193
-
-
Cheatham, T.E.1
Miller, J.L.2
Fox, T.3
Darden, T.A.4
Kollman, P.A.5
-
22
-
-
0033828425
-
-
(b) Simmerling, C.; Lee, M. R.; Ortiz, A. R.; Kolinski, A.; Skolnick, J.; Kollman, P. A. J. Am. Chem. Soc. 2000, 122, 8392.
-
(2000)
J. Am. Chem. Soc.
, vol.122
, pp. 8392
-
-
Simmerling, C.1
Lee, M.R.2
Ortiz, A.R.3
Kolinski, A.4
Skolnick, J.5
Kollman, P.A.6
-
26
-
-
84962359470
-
-
(a) Alagona, G.; Ghio, C.; Monti, S. Int. J. Quantum Chem. 2002, 85, 133.
-
(2002)
Int. J. Quantum Chem.
, vol.85
, pp. 133
-
-
Alagona, G.1
Ghio, C.2
Monti, S.3
-
28
-
-
25444457811
-
-
note
-
19 or when a single water molecule per hydration site (being the hydration sites enough far away from each other) is considered.
-
-
-
-
30
-
-
84961983851
-
-
(b) Nagy, P. I.; Alagona, G.; Ghio, C.; Takács-Novák, K. J. Am. Chem. Soc. 2003, 125, 2770.
-
(2003)
J. Am. Chem. Soc.
, vol.125
, pp. 2770
-
-
Nagy, P.I.1
Alagona, G.2
Ghio, C.3
Takács-Novák, K.4
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