-
1
-
-
85015106657
-
-
Seeman, N. C. Nature 2003, 421, 427.
-
(2003)
Nature
, vol.421
, pp. 427
-
-
Seeman, N.C.1
-
2
-
-
0034727072
-
-
Mao, C.; LaBean, T.; Reif, J. H.; Seeman, N. C. Nature 2000, 407, 493.
-
(2000)
Nature
, vol.407
, pp. 493
-
-
Mao, C.1
LaBean, T.2
Reif, J.H.3
Seeman, N.C.4
-
3
-
-
0036398872
-
-
Cheng, Y. T.; Wang, Z. M.; Liao, C. S.; Yan, C. H. New. J. Chem. 2002, 26, 1360.
-
(2002)
New. J. Chem
, vol.26
, pp. 1360
-
-
Cheng, Y.T.1
Wang, Z.M.2
Liao, C.S.3
Yan, C.H.4
-
5
-
-
0038054908
-
-
Sukhanov, O. S.; Shishkin, O. V.; Gorb, L.; Podolyan, Y.; Leszezynski, J. J. Phys. Chem. B 2003, 107, 2846.
-
(2003)
J. Phys. Chem. B
, vol.107
, pp. 2846
-
-
Sukhanov, O.S.1
Shishkin, O.V.2
Gorb, L.3
Podolyan, Y.4
Leszezynski, J.5
-
7
-
-
0001394051
-
-
Chandra, A. K.; Nguyen, M. T.; Uchimaru, T.; Zeegers-Huyskens, T. J. Phys. Chem. A 1999, 103, 8853.
-
(1999)
J. Phys. Chem. A
, vol.103
, pp. 8853
-
-
Chandra, A.K.1
Nguyen, M.T.2
Uchimaru, T.3
Zeegers-Huyskens, T.4
-
8
-
-
84961985294
-
-
Mennucci, B.; Toniolo, A.; Tomasi, J. J. Phys. Chem. A 2001, 105, 4749.
-
(2001)
J. Phys. Chem. A
, vol.105
, pp. 4749
-
-
Mennucci, B.1
Toniolo, A.2
Tomasi, J.3
-
9
-
-
37349030882
-
-
Liu, B. P.; Ding, Y. J.; Yuan, X. A. THEOCHEM 2008, 848, 47.
-
(2008)
THEOCHEM
, vol.848
, pp. 47
-
-
Liu, B.P.1
Ding, Y.J.2
Yuan, X.A.3
-
10
-
-
53849099670
-
-
Park, H. S.; Nam, S. H.; Song, J. K.; Park, S. M.; Ryu, S. J. Phys. Chem. A 2008, 112, 9023.
-
(2008)
J. Phys. Chem. A
, vol.112
, pp. 9023
-
-
Park, H.S.1
Nam, S.H.2
Song, J.K.3
Park, S.M.4
Ryu, S.5
-
11
-
-
34547634252
-
-
Delchev, V. B.; Shterev, I. G.; Mikosch, H.; Kochev, N. T. J. Mol. Model 2007, 13, 1001.
-
(2007)
J. Mol. Model
, vol.13
, pp. 1001
-
-
Delchev, V.B.1
Shterev, I.G.2
Mikosch, H.3
Kochev, N.T.4
-
12
-
-
17644412866
-
-
Wang, F.; Downton, M. T.; Kidwani, N. J. Theor. Comput. Chem. 2005, 4, 247.
-
(2005)
J. Theor. Comput. Chem
, vol.4
, pp. 247
-
-
Wang, F.1
Downton, M.T.2
Kidwani, N.3
-
13
-
-
58149170427
-
-
Zierkiewicz, W.; Komorowski, L.; Michalska, D.; Cerny, J.; Hobza, P. J. Phys. Chem. B. 2008, 112, 16734.
-
(2008)
J. Phys. Chem. B
, vol.112
, pp. 16734
-
-
Zierkiewicz, W.1
Komorowski, L.2
Michalska, D.3
Cerny, J.4
Hobza, P.5
-
18
-
-
1342323567
-
-
Hanus, M.; Kabalac, M.; Rejnek, J.; Ryjacek, F.; Hobza, P. J. Phys. Chem. B 2004, 108, 2087.
-
(2004)
J. Phys. Chem. B
, vol.108
, pp. 2087
-
-
Hanus, M.1
Kabalac, M.2
Rejnek, J.3
Ryjacek, F.4
Hobza, P.5
-
19
-
-
33645657530
-
-
Guerra, C. F.; Bickelhaupt, F.; Saha, S.; Wang, F. J. Phys. Chem. A 2006, 110, 4012.
-
(2006)
J. Phys. Chem. A
, vol.110
, pp. 4012
-
-
Guerra, C.F.1
Bickelhaupt, F.2
Saha, S.3
Wang, F.4
-
22
-
-
0001527557
-
-
Curtiss, L. A.; Drapcho, D. L.; Pople, Y. A. Chem. Phys. Lett. 1984, 103, 437.
-
(1984)
Chem. Phys. Lett
, vol.103
, pp. 437
-
-
Curtiss, L.A.1
Drapcho, D.L.2
Pople, Y.A.3
-
23
-
-
33748499149
-
-
Nowak, M. J.; Lapinski, L.; Kwiatkowski, J. S.; Leszezynski, J. J. Phys. Chem. 1996, 100, 3527.
-
(1996)
J. Phys. Chem
, vol.100
, pp. 3527
-
-
Nowak, M.J.1
Lapinski, L.2
Kwiatkowski, J.S.3
Leszezynski, J.4
-
24
-
-
0002363591
-
-
Bonaccorsi, B.; Pullman, A.; Scrocco, E.; Tomasi, J. Theor. Chim. Acta 1972, 24, 51.
-
(1972)
Theor. Chim. Acta
, vol.24
, pp. 51
-
-
Bonaccorsi, B.1
Pullman, A.2
Scrocco, E.3
Tomasi, J.4
-
25
-
-
0002096511
-
-
Russo, N.; Toscana, M.; Grand, A.; Jolibois, F. J. Comput. Chem. 1998, 19, 989.
-
(1998)
J. Comput. Chem
, vol.19
, pp. 989
-
-
Russo, N.1
Toscana, M.2
Grand, A.3
Jolibois, F.4
-
26
-
-
0034248145
-
-
Podolyan, Y.; Gorb, L.; Leszezynski, J. J. Phys. Chem. A 2000, 104, 7346.
-
(2000)
J. Phys. Chem. A
, vol.104
, pp. 7346
-
-
Podolyan, Y.1
Gorb, L.2
Leszezynski, J.3
-
29
-
-
0025596909
-
-
Greco, F.; Liguori, A.; Sindona, G.; Uccelle, N. J. Am. Chem. Soc. 1990, 112, 9092.
-
(1990)
J. Am. Chem. Soc
, vol.112
, pp. 9092
-
-
Greco, F.1
Liguori, A.2
Sindona, G.3
Uccelle, N.4
-
30
-
-
0242361215
-
-
Kumar, G. S.; Das, S.; Bhadra, K.; Maiti, M. Bioorg. Med Chem. 2003, 11, 4861.
-
(2003)
Bioorg. Med Chem
, vol.11
, pp. 4861
-
-
Kumar, G.S.1
Das, S.2
Bhadra, K.3
Maiti, M.4
-
33
-
-
0027451316
-
-
Wilson, W. D.; Tanious, F. A.; Mizan, S.; Yao, S.; Kiselyov, A. S.; Zon, G.; Strekowski, L. Biochemistry 1993, 32, 10614.
-
(1993)
Biochemistry
, vol.32
, pp. 10614
-
-
Wilson, W.D.1
Tanious, F.A.2
Mizan, S.3
Yao, S.4
Kiselyov, A.S.5
Zon, G.6
Strekowski, L.7
-
34
-
-
0023802737
-
-
Cooney, M.; Czernusszewicz, G.; Postel, E. H.; Flint, S. J.; Hogan, M. E. Science 1988, 241, 456.
-
(1988)
Science
, vol.241
, pp. 456
-
-
Cooney, M.1
Czernusszewicz, G.2
Postel, E.H.3
Flint, S.J.4
Hogan, M.E.5
-
35
-
-
26244468571
-
-
Marian, C.; Nolting, D.; Weinkauf, R. Phys. Chem. Chem. Phys. 2005, 7, 3306.
-
(2005)
Phys. Chem. Chem. Phys
, vol.7
, pp. 3306
-
-
Marian, C.1
Nolting, D.2
Weinkauf, R.3
-
39
-
-
55149101287
-
-
Atkins, C. G.; Rajabi, K.; Gillis, E. A. L.; Fridgen, T. D. J. Phys. Chem. A 2008, 112, 10220.
-
(2008)
J. Phys. Chem. A
, vol.112
, pp. 10220
-
-
Atkins, C.G.1
Rajabi, K.2
Gillis, E.A.L.3
Fridgen, T.D.4
-
41
-
-
58149310090
-
-
Yoon, S. H.; Chamot-Rooke, J.; Perkins, B.; Hilderbrand, A. E.; Poutsma, J. C.; Wysocki, V. H. J. Am. Chem. Soc. 2008, 130, 17644.
-
(2008)
J. Am. Chem. Soc
, vol.130
, pp. 17644
-
-
Yoon, S.H.1
Chamot-Rooke, J.2
Perkins, B.3
Hilderbrand, A.E.4
Poutsma, J.C.5
Wysocki, V.H.6
-
42
-
-
35648966481
-
-
Salpin, J. Y.; Guillaumont, S.; Tortajada, J.; MacAleese, L.; Lemaire, J.; Maitre, P. Chem. Phys. Chem. 2007, 8, 2235.
-
(2007)
Chem. Phys. Chem
, vol.8
, pp. 2235
-
-
Salpin, J.Y.1
Guillaumont, S.2
Tortajada, J.3
MacAleese, L.4
Lemaire, J.5
Maitre, P.6
-
43
-
-
60649117538
-
-
Rajabi, K.; Easterling, M. L.; Fridgen, T. D. J. Am. Soc. Mass Spectrom. 2009, 20, 411.
-
(2009)
J. Am. Soc. Mass Spectrom
, vol.20
, pp. 411
-
-
Rajabi, K.1
Easterling, M.L.2
Fridgen, T.D.3
-
44
-
-
61749097562
-
-
Gillis, E. A. L.; Rajabi, K.; Fridgen, T. D. J. Phys. Chem. A 2009, 113, 824.
-
(2009)
J. Phys. Chem. A
, vol.113
, pp. 824
-
-
Gillis, E.A.L.1
Rajabi, K.2
Fridgen, T.D.3
-
46
-
-
38349174368
-
-
Bakker, J. M.; Besson, T.; Lemaire, J.; Scuderi, D.; Maitre, P. J. Phys. Chem. A 2007, 111, 13415.
-
(2007)
J. Phys. Chem. A
, vol.111
, pp. 13415
-
-
Bakker, J.M.1
Besson, T.2
Lemaire, J.3
Scuderi, D.4
Maitre, P.5
-
47
-
-
67650312876
-
-
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, Iyengar, 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, Bakken, V, Adamo, C, Jaramillo, J, Gomperts, R, Stratmann, R. E, Yazyev, O, Austin, A. J, Cammi, 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, Keit
-
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.; Iyengar, 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.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, 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.: Wallingford, CT, 2004.
-
-
-
-
48
-
-
47149091127
-
-
Benighaus, T.; Distasio, R. A., Jr.; Lochan, R. C.; Chai, J.; HeadGordon, M. J. Phys. Chem. A 2008, 112, 2702.
-
(2008)
J. Phys. Chem. A
, vol.112
, pp. 2702
-
-
Benighaus, T.1
Distasio Jr., R.A.2
Lochan, R.C.3
Chai, J.4
HeadGordon, M.5
-
54
-
-
33746563448
-
-
Shao, Y, Molnar, L. F, Jung, Y, Kussmann, J, Ochsenfeld, C, Brown, S. T, Gilbert, A. T. B, Slipchenko, L. V, Levchenko, S. V, O'Neill, D. P, DiStasio, Jr, R. A, Lochan, R. C, Wang, T, Beran, G. J. O, Besley, N. A, Herbert, J. M, Lin, C. Y, Van Voorhis, T, Chien, S. H, Sodt, A, Steele, R. P, Rassolov, V. A, Maslen, P. E, Korambath, P. P, Adamson, R. D, Austin, B, Baker, J, Byrd, E. F. C, Dachsel, H, Doerksen, R. J, Dreuw, A, Dunietz, B. D, Dutoi, A. D, Furlani, T. R, Gwaltney, S. R, Heyden, A, Hirata, S, Hsu, C-P, Kedziora, G, Khalliulin, R. Z, Klunzinger, P, Lee, A. M, Lee, M. S, Liang, W. Z, Lotan, I, Nair, N, Peters, B, Proynov, E. I, Pieniazek, P. A, Rhee, Y. M, Ritchie, J, Rosta, E, Sherrill, C. D, Simmonett, A. C, Subotnik, J. E, Woodcock, III, H. L, Zhang, W, Bell, A. T, Chakraborty, A. K, Chipman, D. M, Keil, F. J, Warshel, A, Hehre, W. J, Schaefer, H. F, III; Kong, J, Krylov, A. I, Gill, P. M. W, Head-Gordon, M
-
Shao, Y.; Molnar, L. F.; Jung, Y.; Kussmann, J.; Ochsenfeld, C.; Brown, S. T.; Gilbert, A. T. B.; Slipchenko, L. V.; Levchenko, S. V.; O'Neill, D. P.; DiStasio, Jr, R. A.; Lochan, R. C.; Wang, T.; Beran, G. J. O.; Besley, N. A.; Herbert, J. M.; Lin, C. Y.; Van Voorhis, T.; Chien, S. H.; Sodt, A.; Steele, R. P.; Rassolov, V. A.; Maslen, P. E.; Korambath, P. P.; Adamson, R. D.; Austin, B.; Baker, J.; Byrd, E. F. C.; Dachsel, H.; Doerksen, R. J.; Dreuw, A.; Dunietz, B. D.; Dutoi, A. D.; Furlani, T. R.; Gwaltney, S. R.; Heyden, A.; Hirata, S.; Hsu, C-P.; Kedziora, G.; Khalliulin, R. Z.; Klunzinger, P.; Lee, A. M.; Lee, M. S.; Liang, W. Z.; Lotan, I.; Nair, N.; Peters, B.; Proynov, E. I.; Pieniazek, P. A.; Rhee, Y. M.; Ritchie, J.; Rosta, E.; Sherrill, C. D.; Simmonett, A. C.; Subotnik, J. E.; Woodcock, III, H. L.; Zhang, W.; Bell, A. T.; Chakraborty, A. K.; Chipman, D. M.; Keil, F. J.; Warshel, A.; Hehre, W. J.; Schaefer, H. F., III; Kong, J.; Krylov, A. I.; Gill, P. M. W.; Head-Gordon, M. Phys. Chem. Chem. Phys. 2006, 8, 3172-3191.
-
-
-
-
56
-
-
20344381993
-
-
(b) Feyereisen, M.; Fitzgerald, G.; Komornicki, A. Chem. Phys. Lett. 1993, 208, 359.
-
(1993)
Chem. Phys. Lett
, vol.208
, pp. 359
-
-
Feyereisen, M.1
Fitzgerald, G.2
Komornicki, A.3
-
57
-
-
22944484208
-
-
(c) Eichkorn, K.; Treutler, O.; Öhm, H.; Häser, M.; Ahlrichs, R. Chem. Phys. Lett. 1995, 240, 283.
-
(1995)
Chem. Phys. Lett
, vol.240
, pp. 283
-
-
Eichkorn, K.1
Treutler, O.2
Öhm, H.3
Häser, M.4
Ahlrichs, R.5
-
58
-
-
0037154597
-
-
Weigend, F.; Köhn, A.; Hättig, C. J. Chem. Phys. 2002, 116, 3175.
-
(2002)
J. Chem. Phys
, vol.116
, pp. 3175
-
-
Weigend, F.1
Köhn, A.2
Hättig, C.3
-
59
-
-
33747603237
-
-
Steele, R. P.; Distasio, R. A., Jr.; Shao, Y.; Kong, J.; Head-Gordon, M. J. Chem. Phys. 2006, 125, 074108.
-
(2006)
J. Chem. Phys
, vol.125
, pp. 074108
-
-
Steele, R.P.1
Distasio Jr., R.A.2
Shao, Y.3
Kong, J.4
Head-Gordon, M.5
-
60
-
-
84962349001
-
-
Cossi, M.; Rega, N.; Scalmani, G.; Barone, V. J. Comput. Chem. 2003, 24, 669.
-
(2003)
J. Comput. Chem
, vol.24
, pp. 669
-
-
Cossi, M.1
Rega, N.2
Scalmani, G.3
Barone, V.4
-
61
-
-
67650341583
-
-
The stability of the N3-protonated adenine N7H tautomer is computed to be nearly the same as the N1-protonated adenine N9H tautomer, as they differ by only a fraction of a kJ/mol. Which species is more stable depends on exactly which functional and basis set is used, but for B2P3LYP/ cc-pVTZ, the N1H/9H species is 0.4 kJ/mol more stable. These relative stabilities of the two tautomers agrees well with the experimental results from ref 35.
-
The stability of the N3-protonated adenine N7H tautomer is computed to be nearly the same as the N1-protonated adenine N9H tautomer, as they differ by only a fraction of a kJ/mol. Which species is more stable depends on exactly which functional and basis set is used, but for B2P3LYP/ cc-pVTZ, the N1H/9H species is 0.4 kJ/mol more stable. These relative stabilities of the two tautomers agrees well with the experimental results from ref 35.
-
-
-
-
63
-
-
0031585970
-
-
Colarusso, P.; Zhang, K.; Guo, B.; Bernath, P. Chem. Phys. Lett. 1997, 269, 39.
-
(1997)
Chem. Phys. Lett
, vol.269
, pp. 39
-
-
Colarusso, P.1
Zhang, K.2
Guo, B.3
Bernath, P.4
-
64
-
-
58149170427
-
-
Zierkiewicz, W.; Komorowski, L.; Michalaska, D.; Cerny, J.; Hobza, P. J. Phys. Chem. B. 2008, 112, 16734.
-
(2008)
J. Phys. Chem. B
, vol.112
, pp. 16734
-
-
Zierkiewicz, W.1
Komorowski, L.2
Michalaska, D.3
Cerny, J.4
Hobza, P.5
|