-
3
-
-
0345109287
-
-
Jenney, F. E.; Verhagen, M. F. J. M.; Cui, X. Y.; Adams, M. W. W. Science 1999, 286 (5438) 306
-
(1999)
Science
, vol.286
, Issue.5438
, pp. 306
-
-
Jenney, F.E.1
Verhagen, M.F.J.M.2
Cui, X.Y.3
Adams, M.W.W.4
-
6
-
-
0037253073
-
-
Maritim, A. C.; Sanders, R. A.; Watkins, J. B. J. Biochem. Mol. Toxicol. 2003, 17 (1) 24
-
(2003)
J. Biochem. Mol. Toxicol.
, vol.17
, Issue.1
, pp. 24
-
-
Maritim, A.C.1
Sanders, R.A.2
Watkins, J.B.3
-
7
-
-
0032748301
-
-
Ihara, Y.; Chuda, M.; Kuroda, S.; Hayabara, T. J. Neurol. Sci. 1999, 170 (2) 90
-
(1999)
J. Neurol. Sci.
, vol.170
, Issue.2
, pp. 90
-
-
Ihara, Y.1
Chuda, M.2
Kuroda, S.3
Hayabara, T.4
-
8
-
-
2542507566
-
-
Kocatürk, P. A.; Akbostanci, M. C.; Tan, F.; Kavas, G. Ô. Pathophysiology 2000, 7 (1) 63
-
(2000)
Pathophysiology
, vol.7
, Issue.1
, pp. 63
-
-
Kocatürk, P.A.1
Akbostanci, M.C.2
Tan, F.3
Kavas, G.Ô.4
-
9
-
-
0021984002
-
-
Marklund, S. L.; Adolfsson, R.; Gottfries, C. G.; Winblad, B. J. Neurol. Sci. 1985, 67 (3) 319
-
(1985)
J. Neurol. Sci.
, vol.67
, Issue.3
, pp. 319
-
-
Marklund, S.L.1
Adolfsson, R.2
Gottfries, C.G.3
Winblad, B.4
-
10
-
-
0032504035
-
-
De Leo, M. E.; Borrello, S.; Passantino, M.; Palazzotti, B.; Mordente, A.; Daniele, A.; Filippini, V.; Galeotti, T.; Masullo, C. Neurosci. Lett. 1998, 250 (3) 173
-
(1998)
Neurosci. Lett.
, vol.250
, Issue.3
, pp. 173
-
-
De Leo, M.E.1
Borrello, S.2
Passantino, M.3
Palazzotti, B.4
Mordente, A.5
Daniele, A.6
Filippini, V.7
Galeotti, T.8
Masullo, C.9
-
11
-
-
0030657946
-
-
Fortunato, G.; Pastinese, A.; Intrieri, M.; Lofrano, M. M.; Gaeta, G.; Censi, M. B.; Boccalatte, A.; Salvatore, F.; Sacchetti, L. Clin. Biochem. 1997, 30 (7) 569
-
(1997)
Clin. Biochem.
, vol.30
, Issue.7
, pp. 569
-
-
Fortunato, G.1
Pastinese, A.2
Intrieri, M.3
Lofrano, M.M.4
Gaeta, G.5
Censi, M.B.6
Boccalatte, A.7
Salvatore, F.8
Sacchetti, L.9
-
13
-
-
0033768576
-
-
Toh, Y.; Kuninaka, S.; Mori, M.; Oshiro, T.; Ikeda, Y.; Nakashima, H.; Baba, H.; Kohnoe, S.; Okamura, T.; Sugimachi, K. Oncology 2000, 59 (3) 223
-
(2000)
Oncology
, vol.59
, Issue.3
, pp. 223
-
-
Toh, Y.1
Kuninaka, S.2
Mori, M.3
Oshiro, T.4
Ikeda, Y.5
Nakashima, H.6
Baba, H.7
Kohnoe, S.8
Okamura, T.9
Sugimachi, K.10
-
14
-
-
0035935049
-
-
Shearer, J.; Nehring, J.; Lovell, S.; Kaminsky, W.; Kovacs, J. A. Inorg. Chem. 2001, 40 (22) 5483
-
(2001)
Inorg. Chem.
, vol.40
, Issue.22
, pp. 5483
-
-
Shearer, J.1
Nehring, J.2
Lovell, S.3
Kaminsky, W.4
Kovacs, J.A.5
-
16
-
-
0037156101
-
-
Laio, A.; VandeVondele, J.; Rothlisberger, U. J. Chem. Phys. 2002, 116 (16) 6941
-
(2002)
J. Chem. Phys.
, vol.116
, Issue.16
, pp. 6941
-
-
Laio, A.1
Vandevondele, J.2
Rothlisberger, U.3
-
17
-
-
0037368098
-
-
Cococcioni, M.; Dal Corso, A.; de Gironcoli, S. Phys. Rev. B 2003, 67 (9 094106
-
(2003)
Phys. Rev. B
, vol.67
, Issue.9
, pp. 094106
-
-
Cococcioni, M.1
Dal Corso, A.2
De Gironcoli, S.3
-
20
-
-
0011148514
-
-
Ed.; World Scientific: Singapore
-
Nowak, M. J.; Lapinski, L.; Kwiatkowski, J. S.; Leszcznski, J. In Molecular Structure and Infrared Spectra of the DNA Bases and Their Derivatives: Theory and Experiment; Leszczynski, J., Ed.; World Scientific: Singapore, 1997; pp 140 - 216.
-
(1997)
Molecular Structure and Infrared Spectra of the DNA Bases and Their Derivatives: Theory and Experiment
, pp. 140-216
-
-
Nowak, M.J.1
Lapinski, L.2
Kwiatkowski, J.S.3
Leszcznski, J.4
Leszczynski, J.5
-
21
-
-
34247525538
-
-
Katona, G.; Carpentier, P.; Niviere, V.; Amara, P.; Adam, V.; Ohana, J.; Tsanov, N.; Bourgeois, D. Science 2007, 316 (5823) 449
-
(2007)
Science
, vol.316
, Issue.5823
, pp. 449
-
-
Katona, G.1
Carpentier, P.2
Niviere, V.3
Amara, P.4
Adam, V.5
Ohana, J.6
Tsanov, N.7
Bourgeois, D.8
-
22
-
-
4444294012
-
-
Adam, V.; Royant, A.; Niviere, V.; Molina-Heredia, F. P.; Bourgeois, D. Structure 2004, 12 (9) 1729
-
(2004)
Structure
, vol.12
, Issue.9
, pp. 1729
-
-
Adam, V.1
Royant, A.2
Niviere, V.3
Molina-Heredia, F.P.4
Bourgeois, D.5
-
23
-
-
0034646208
-
-
Yeh, A. P.; Hu, Y. L.; Jenney, F. E.; Adams, M. W. W.; Rees, D. C. Biochemistry 2000, 39 (10) 2499
-
(2000)
Biochemistry
, vol.39
, Issue.10
, pp. 2499
-
-
Yeh, A.P.1
Hu, Y.L.2
Jenney, F.E.3
Adams, M.W.W.4
Rees, D.C.5
-
24
-
-
0037028549
-
-
Clay, M. D.; Jenney, F. E.; Hagedoorn, P. L.; George, G. N.; Adams, M. W. W.; Johnson, M. K. J. Am. Chem. Soc. 2002, 124 (5) 788
-
(2002)
J. Am. Chem. Soc.
, vol.124
, Issue.5
, pp. 788
-
-
Clay, M.D.1
Jenney, F.E.2
Hagedoorn, P.L.3
George, G.N.4
Adams, M.W.W.5
Johnson, M.K.6
-
25
-
-
13244273600
-
-
Bukowski, M. R.; Halfen, H. L.; van den Berg, T. A.; Halfen, J. A.; Que, L. Angew. Chem., Int. Ed. 2005, 44 (4) 584
-
(2005)
Angew. Chem., Int. Ed.
, vol.44
, Issue.4
, pp. 584
-
-
Bukowski, M.R.1
Halfen, H.L.2
Van Den Berg, T.A.3
Halfen, J.A.4
Que, L.5
-
26
-
-
0037042234
-
-
Mathe, C.; Mattioli, T. A.; Horner, O.; Lombard, M.; Latour, J. M.; Fontecave, M.; Niviere, V. J. Am. Chem. Soc. 2002, 124 (18) 4966
-
(2002)
J. Am. Chem. Soc.
, vol.124
, Issue.18
, pp. 4966
-
-
Mathe, C.1
Mattioli, T.A.2
Horner, O.3
Lombard, M.4
Latour, J.M.5
Fontecave, M.6
Niviere, V.7
-
27
-
-
29344444990
-
-
Mathe, C.; Niviere, V.; Houee-Levin, C.; Mattioli, T. A. Biophys. Chem. 2006, 119 (1) 38
-
(2006)
Biophys. Chem.
, vol.119
, Issue.1
, pp. 38
-
-
Mathe, C.1
Niviere, V.2
Houee-Levin, C.3
Mattioli, T.A.4
-
28
-
-
0037467749
-
-
Silaghi-Dumitrescu, R.; Silaghi-Dumitrescu, L.; Coulter, E. D.; Kurtz, D. M. Inorg. Chem. 2003, 42 (2) 446
-
(2003)
Inorg. Chem.
, vol.42
, Issue.2
, pp. 446
-
-
Silaghi-Dumitrescu, R.1
Silaghi-Dumitrescu, L.2
Coulter, E.D.3
Kurtz, D.M.4
-
29
-
-
1542378704
-
-
Costas, M.; Mehn, M. P.; Jensen, M. P.; Que, L. Chem. Rev. 2004, 104 (2) 939
-
(2004)
Chem. Rev.
, vol.104
, Issue.2
, pp. 939
-
-
Costas, M.1
Mehn, M.P.2
Jensen, M.P.3
Que, L.4
-
30
-
-
0037010036
-
-
Shearer, J.; Scarrow, R. C.; Kovacs, J. A. J. Am. Chem. Soc. 2002, 124 (39) 11709
-
(2002)
J. Am. Chem. Soc.
, vol.124
, Issue.39
, pp. 11709
-
-
Shearer, J.1
Scarrow, R.C.2
Kovacs, J.A.3
-
31
-
-
77956591481
-
-
Quantum-ESPRESSO is a community project for high-quality quantum-simulation software, based on density-functional theory, and coordinated by Paolo Giannozzi. See and http://www.pwscf.org
-
Quantum-ESPRESSO is a community project for high-quality quantum-simulation software, based on density-functional theory, and coordinated by Paolo Giannozzi. See http://www.quantum-espresso.org and http://www.pwscf.org.
-
-
-
-
32
-
-
0242338386
-
-
version 4.7; Pacific Northwest National Laboratory: Richland, WA
-
Aprà, E.; Windus, T. L.; Straatsma, T. P.; Bylaska, E.; de Jong, W.; Hirata, S.; Valiev, M.; Hackler, M.; Pollack, L.; Kowalski, K.; Harrison, R.; Dupuis, M.; Smith, D. M. A.; Nieplocha, J.; Tipparaju, V.; Krishnan, M.; Auer, A. A.; Brown, E.; Cisneros, G.; Fann, G.; Fruchtl, H.; Garza, J.; Hirao, K.; Kendall, R.; Nichols, J.; Tsemekhman, K.; Wolinski, K.; Anchell, J.; Bernholdt, D.; Borowski, P.; Clark, T.; Clerc, D.; Dachsel, H.; Deegan, M.; Dyall, K.; Elwood, D.; Glendening, E.; Gutowski, M.; Hess, A.; Jaffe, J.; Johnson, B.; Ju, J.; Kobayashi, R.; Kutteh, R.; Lin, Z.; Littlefield, R.; Long, X.; Meng, B.; Nakajima, T.; Niu, S.; Rosing, M.; Sandrone, G.; Stave, M.; Taylor, H.; Thomas, G.; van Lenthe, J.; Wong, A.; Zhang, Z. NWChem, A Computational Chemistry Package for Parallel Computers, version 4.7; Pacific Northwest National Laboratory: Richland, WA, 2005.
-
(2005)
NWChem, A Computational Chemistry Package for Parallel Computers
-
-
Aprà, E.1
Windus, T.L.2
Straatsma, T.P.3
Bylaska, E.4
De Jong, W.5
Hirata, S.6
Valiev, M.7
Hackler, M.8
Pollack, L.9
Kowalski, K.10
Harrison, R.11
Dupuis, M.12
Smith, D.M.A.13
Nieplocha, J.14
Tipparaju, V.15
Krishnan, M.16
Auer, A.A.17
Brown, E.18
Cisneros, G.19
Fann, G.20
Fruchtl, H.21
Garza, J.22
Hirao, K.23
Kendall, R.24
Nichols, J.25
Tsemekhman, K.26
Wolinski, K.27
Anchell, J.28
Bernholdt, D.29
Borowski, P.30
Clark, T.31
Clerc, D.32
Dachsel, H.33
Deegan, M.34
Dyall, K.35
Elwood, D.36
Glendening, E.37
Gutowski, M.38
Hess, A.39
Jaffe, J.40
Johnson, B.41
Ju, J.42
Kobayashi, R.43
Kutteh, R.44
Lin, Z.45
Littlefield, R.46
Long, X.47
Meng, B.48
Nakajima, T.49
Niu, S.50
Rosing, M.51
Sandrone, G.52
Stave, M.53
Taylor, H.54
Thomas, G.55
Van Lenthe, J.56
Wong, A.57
Zhang, Z.58
more..
-
33
-
-
0034625269
-
-
Kendall, R. A.; Aprà, E.; Bernholdt, D. E.; Bylaska, E. J.; Dupuis, M.; Fann, G. I.; Harrison, R. J.; Ju, J.; Nichols, J. A.; Nieplocha, J.; Straatsma, T. P.; Windus, T. L.; Wong, A. T. Comput. Phys. Commun. 2000, 128, 260
-
(2000)
Comput. Phys. Commun.
, vol.128
, pp. 260
-
-
Kendall, R.A.1
Aprà, E.2
Bernholdt, D.E.3
Bylaska, E.J.4
Dupuis, M.5
Fann, G.I.6
Harrison, R.J.7
Ju, J.8
Nichols, J.A.9
Nieplocha, J.10
Straatsma, T.P.11
Windus, T.L.12
Wong, A.T.13
-
34
-
-
4243943295
-
-
Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77 (18) 3865
-
(1996)
Phys. Rev. Lett.
, vol.77
, Issue.18
, pp. 3865
-
-
Perdew, J.P.1
Burke, K.2
Ernzerhof, M.3
-
36
-
-
0035841952
-
-
Cremer, D. Mol. Phys. 2001, 99 (23) 1899
-
(2001)
Mol. Phys.
, vol.99
, Issue.23
, pp. 1899
-
-
Cremer, D.1
-
38
-
-
0345491105
-
-
Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37 (2) 785
-
(1988)
Phys. Rev. B
, vol.37
, Issue.2
, pp. 785
-
-
Lee, C.1
Yang, W.2
Parr, R.G.3
-
42
-
-
33748334301
-
-
Kulik, H. J.; Cococcioni, M.; Scherlis, D. A.; Marzari, N. Phys. Rev. Lett. 2006, 97 (10) 103001
-
(2006)
Phys. Rev. Lett.
, vol.97
, Issue.10
, pp. 103001
-
-
Kulik, H.J.1
Cococcioni, M.2
Scherlis, D.A.3
Marzari, N.4
-
43
-
-
65249089673
-
-
Migliore, A.; Sit, P. H. L.; Klein, M. L. J. Chem. Theory Comput. 2009, 5 (2) 307
-
(2009)
J. Chem. Theory Comput.
, vol.5
, Issue.2
, pp. 307
-
-
Migliore, A.1
Sit, P.H.L.2
Klein, M.L.3
-
44
-
-
15344345714
-
-
VandeVondele, J.; Krack, M.; Mohamed, F.; Parrinello, M.; Chassaing, T.; Hutter, J. Comput. Phys. Commun. 2005, 167 (2) 103
-
(2005)
Comput. Phys. Commun.
, vol.167
, Issue.2
, pp. 103
-
-
Vandevondele, J.1
Krack, M.2
Mohamed, F.3
Parrinello, M.4
Chassaing, T.5
Hutter, J.6
-
45
-
-
0000160164
-
-
Goedecker, S.; Teter, M.; Hutter, J. Phys. Rev. B 1996, 54 (3) 1703
-
(1996)
Phys. Rev. B
, vol.54
, Issue.3
, pp. 1703
-
-
Goedecker, S.1
Teter, M.2
Hutter, J.3
-
46
-
-
0000083717
-
-
Hartwigsen, C.; Goedecker, S.; Hutter, J. Phys. Rev. B 1998, 58 (7) 3641
-
(1998)
Phys. Rev. B
, vol.58
, Issue.7
, pp. 3641
-
-
Hartwigsen, C.1
Goedecker, S.2
Hutter, J.3
-
47
-
-
33646205963
-
-
Laino, T.; Mohamed, F.; Laio, A.; Parrinello, M. J. Chem. Theory Comput. 2005, 1 (6) 1176
-
(2005)
J. Chem. Theory Comput.
, vol.1
, Issue.6
, pp. 1176
-
-
Laino, T.1
Mohamed, F.2
Laio, A.3
Parrinello, M.4
-
51
-
-
77349115125
-
-
Shaik, S.; Cohen, S.; Wang, Y.; Chen, H.; Kumar, D.; Thiel, W. Chem. Rev. 2009, 110 (2) 949
-
(2009)
Chem. Rev.
, vol.110
, Issue.2
, pp. 949
-
-
Shaik, S.1
Cohen, S.2
Wang, Y.3
Chen, H.4
Kumar, D.5
Thiel, W.6
-
53
-
-
3042771658
-
-
Horner, O.; Mouesca, J. M.; Oddou, J. L.; Jeandey, C.; Niviere, V.; Mattioli, T. A.; Mathe, C.; Fontecave, M.; Maldivi, P.; Bonville, P.; Halfen, J. A.; Latour, J. M. Biochemistry 2004, 43 (27) 8815
-
(2004)
Biochemistry
, vol.43
, Issue.27
, pp. 8815
-
-
Horner, O.1
Mouesca, J.M.2
Oddou, J.L.3
Jeandey, C.4
Niviere, V.5
Mattioli, T.A.6
Mathe, C.7
Fontecave, M.8
Maldivi, P.9
Bonville, P.10
Halfen, J.A.11
Latour, J.M.12
-
54
-
-
0003926839
-
-
2 nd ed.; John Wiley and Sons Ltd.: Chichester, U.K.
-
Jensen, F. Introduction to Computational Chemistry, 2 nd ed.; John Wiley and Sons Ltd.: Chichester, U.K., 2007; pp 153 - 159.
-
(2007)
Introduction to Computational Chemistry
, pp. 153-159
-
-
Jensen, F.1
-
55
-
-
1642494864
-
-
Niviere, V.; Asso, M.; Weill, C. O.; Lombard, M.; Guigliarelli, B.; Favaudon, V.; Houee-Levin, C. Biochemistry 2004, 43 (3) 808
-
(2004)
Biochemistry
, vol.43
, Issue.3
, pp. 808
-
-
Niviere, V.1
Asso, M.2
Weill, C.O.3
Lombard, M.4
Guigliarelli, B.5
Favaudon, V.6
Houee-Levin, C.7
-
56
-
-
0037063569
-
-
Lehnert, N.; Neese, F.; Ho, R. Y. N.; Que, L.; Solomon, E. I. J. Am. Chem. Soc. 2002, 124 (36) 10810
-
(2002)
J. Am. Chem. Soc.
, vol.124
, Issue.36
, pp. 10810
-
-
Lehnert, N.1
Neese, F.2
Ho, R.Y.N.3
Que, L.4
Solomon, E.I.5
-
57
-
-
0035956535
-
-
Lehnert, N.; Ho, R. Y. N.; Que, L.; Solomon, E. I. J. Am. Chem. Soc. 2001, 123 (51) 12802
-
(2001)
J. Am. Chem. Soc.
, vol.123
, Issue.51
, pp. 12802
-
-
Lehnert, N.1
Ho, R.Y.N.2
Que, L.3
Solomon, E.I.4
-
59
-
-
27344436659
-
-
Phillips, J. C.; Braun, R.; Wang, W.; Gumbart, J.; Tajkhorshid, E.; Villa, E.; Chipot, C.; Skeel, R. D.; Kale, L.; Schulten, K. J. Comput. Chem. 2005, 26 (16) 1781
-
(2005)
J. Comput. Chem.
, vol.26
, Issue.16
, pp. 1781
-
-
Phillips, J.C.1
Braun, R.2
Wang, W.3
Gumbart, J.4
Tajkhorshid, E.5
Villa, E.6
Chipot, C.7
Skeel, R.D.8
Kale, L.9
Schulten, K.10
-
60
-
-
0242663237
-
-
Duan, Y.; Wu, C.; Chowdhury, S.; Lee, M. C.; Xiong, G.; Zhang, W.; Yang, R.; Cleplak, P.; Luo, R.; Lee, T.; Caldwell, J.; Wang, J.; Kollman, P. J. Comput. Chem. 2003, 24 (16) 1999
-
(2003)
J. Comput. Chem.
, vol.24
, Issue.16
, pp. 1999
-
-
Duan, Y.1
Wu, C.2
Chowdhury, S.3
Lee, M.C.4
Xiong, G.5
Zhang, W.6
Yang, R.7
Cleplak, P.8
Luo, R.9
Lee, T.10
Caldwell, J.11
Wang, J.12
Kollman, P.13
-
62
-
-
0037006991
-
-
Emerson, J. P.; Coulter, E. D.; Cabelli, D. E.; Phillips, R. S.; Kurtz, D. M. Biochemistry 2002, 41 (13) 4348
-
(2002)
Biochemistry
, vol.41
, Issue.13
, pp. 4348
-
-
Emerson, J.P.1
Coulter, E.D.2
Cabelli, D.E.3
Phillips, R.S.4
Kurtz, D.M.5
-
63
-
-
50249094329
-
-
De Vivo, M.; Dal Peraro, M.; Klein, M. L. J. Am. Chem. Soc. 2008, 130 (33) 10955
-
(2008)
J. Am. Chem. Soc.
, vol.130
, Issue.33
, pp. 10955
-
-
De Vivo, M.1
Dal Peraro, M.2
Klein, M.L.3
-
64
-
-
67650066252
-
-
Ho, M. H.; Vivo, M. D.; Peraro, M. D.; Klein, M. L. J. Chem. Theory Comput. 2009, 5 (6) 1657
-
(2009)
J. Chem. Theory Comput.
, vol.5
, Issue.6
, pp. 1657
-
-
Ho, M.H.1
Vivo, M.D.2
Peraro, M.D.3
Klein, M.L.4
-
65
-
-
0346245904
-
-
Roelfes, G.; Vrajmasu, V.; Chen, K.; Ho, R. Y. N.; Rohde, J. U.; Zondervan, C.; la Crois, R. M.; Schudde, E. P.; Lutz, M.; Spek, A. L.; Hage, R.; Feringa, B. L.; Munck, E.; Que, L. Inorg. Chem. 2003, 42 (8) 2639
-
(2003)
Inorg. Chem.
, vol.42
, Issue.8
, pp. 2639
-
-
Roelfes, G.1
Vrajmasu, V.2
Chen, K.3
Ho, R.Y.N.4
Rohde, J.U.5
Zondervan, C.6
La Crois, R.M.7
Schudde, E.P.8
Lutz, M.9
Spek, A.L.10
Hage, R.11
Feringa, B.L.12
Munck, E.13
Que, L.14
-
67
-
-
0347929642
-
-
Ciccotti, G.; Ferrario, M.; Hynes, J. T.; Kapral, R. Chem. Phys. 1989, 129 (2) 241
-
(1989)
Chem. Phys.
, vol.129
, Issue.2
, pp. 241
-
-
Ciccotti, G.1
Ferrario, M.2
Hynes, J.T.3
Kapral, R.4
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