-
16
-
-
0037057577
-
-
A. Kamal G. Ramesh N. Laxman P. Ramulu O. Srinivas K. Neelima A. Kondapi V. B. Sreenu H. A. Nagarajaram J. Med. Chem. 2002 45 4679 4688
-
(2002)
J. Med. Chem.
, vol.45
, pp. 4679-4688
-
-
Kamal, A.1
Ramesh, G.2
Laxman, N.3
Ramulu, P.4
Srinivas, O.5
Neelima, K.6
Kondapi, A.7
Sreenu, V.B.8
Nagarajaram, H.A.9
-
17
-
-
4644316457
-
-
M. C. Alley M. G. Hilligshead C. M. Pacula-Cox W. R. Waud J. A. Hartley P. W. Howard S. J. Gregson D. E. Thurston E. A. Sausville Cancer Res. 2004 64 6700 6706
-
(2004)
Cancer Res.
, vol.64
, pp. 6700-6706
-
-
Alley, M.C.1
Hilligshead, M.G.2
Pacula-Cox, C.M.3
Waud, W.R.4
Hartley, J.A.5
Howard, P.W.6
Gregson, S.J.7
Thurston, D.E.8
Sausville, E.A.9
-
18
-
-
8544261171
-
-
H. A. Burris V. C. Dieras M. Tunca R. H. Earhart J. R. Eckardt G. I. Rodriguez D. S. Shaffer S. M. Fields E. Campbell L. Schaaf D. Kasunic D. D. Von Hoff Anti-Cancer Drugs 1997 8 588 596
-
(1997)
Anti-Cancer Drugs
, vol.8
, pp. 588-596
-
-
Burris, H.A.1
Dieras, V.C.2
Tunca, M.3
Earhart, R.H.4
Eckardt, J.R.5
Rodriguez, G.I.6
Shaffer, D.S.7
Fields, S.M.8
Campbell, E.9
Schaaf, L.10
Kasunic, D.11
Von Hoff, D.D.12
-
19
-
-
0029608618
-
-
B. J. Foster P. M. LoRusso E. Poplin M. Zalupski M. Valdivieso A. Wozniak L. Flaherty D. A. Kasunic R. H. Earhart L. H. Baker Invest. New Drugs 1996 13 321 326
-
(1996)
Invest. New Drugs
, vol.13
, pp. 321-326
-
-
Foster, B.J.1
Lorusso, P.M.2
Poplin, E.3
Zalupski, M.4
Valdivieso, M.5
Wozniak, A.6
Flaherty, L.7
Kasunic, D.A.8
Earhart, R.H.9
Baker, L.H.10
-
44
-
-
33745468258
-
Ab initio molecular dynamics simulations of biological relevant systems
-
ed. S. Yip, Springer, Netherlands
-
A. Magistrato and P. Carloni, ' Ab initio Molecular Dynamics Simulations of Biological Relevant Systems ', in: Handbook of Material Modeling, ed., S. Yip, Springer, Netherlands, 2005, vol. 1, pp. 259-273
-
(2005)
Handbook of Material Modeling
, pp. 259-273
-
-
Magistrato, A.1
Carloni, P.2
-
45
-
-
0003974931
-
-
ed., J. Grotendorst, Forschungszentrum Juelich, pp. 285-305
-
P. Sherwood, in: Modern Methods and Algorithms of Quantum Chemistry, ed., J. Grotendorst, Forschungszentrum Juelich, 2000, NIC Series vol. 3, pp. 285-305
-
(2000)
Modern Methods and Algorithms of Quantum Chemistry
-
-
Sherwood, P.1
-
46
-
-
0036051467
-
-
M. Colombo L. Guidoni A. Laio A. Magistrato P. Maurer S. Piana U. Roehrig K. Spiegel M. Sulpizi J. VandeVondele M. Zumstain U. Rothlisberger Chimia 2002 56 13 19
-
(2002)
Chimia
, vol.56
, pp. 13-19
-
-
Colombo, M.1
Guidoni, L.2
Laio, A.3
Magistrato, A.4
Maurer, P.5
Piana, S.6
Roehrig, U.7
Spiegel, K.8
Sulpizi, M.9
Vandevondele, J.10
Zumstain, M.11
Rothlisberger, U.12
-
55
-
-
0003974931
-
-
J. Grotendorst, Forschungszentrum Juelich, pp. 301-449
-
D. Marx and J. Hutter, in: Modern Methods and Algorithms of Quantum Chemistry, ed., J. Grotendorst, Forschungszentrum Juelich, 2000, NIC Series vol.1, pp. 301-449
-
(2000)
Modern Methods and Algorithms of Quantum Chemistry
-
-
Marx, D.1
Hutter, J.2
-
59
-
-
0004133266
-
-
Max-Planck-Institut für Festkörperforschung (Stuttgart) and IBM Research
-
J. Hutter, A. Alavi, T. Deutsch, P. Ballone, M. Bernasconi, P. Focher and S. Goedecker, CPMD, Max-Planck-Institut für Festkörperforschung (Stuttgart) and IBM Research, 1995-1999
-
(1995)
CPMD
-
-
Hutter, J.1
Alavi, A.2
Deutsch, T.3
Ballone, P.4
Bernasconi, M.5
Focher, P.6
Goedecker, S.7
-
60
-
-
0013059667
-
-
University of California, San Francisco, CA
-
D. A. Case, D. A. Pearlman, J. W. Caldwell, T. E. Cheathman, III, W. S. Ross, C. L. Simmerling, T. A. Darden, K. M. Merz, R. V. Stanton, A. L. Cheng, J. J. Vincent, M. Crowley, V. Tsui, R. J. Radner, Y. Duan, J. Pitera, I. Massova, G. L. Seibel, U. C. Singh, P. K. Weiner, P. A. Kollman, AMBER7, University of California, San Francisco, CA, 2002
-
(2002)
AMBER7
-
-
Case, D.A.1
Pearlman, D.A.2
Caldwell, J.W.3
Cheathman Iii, T.E.4
Ross, W.S.5
Simmerling, C.L.6
Darden, T.A.7
Merz, K.M.8
Stanton, R.V.9
Cheng, A.L.10
Vincent, J.J.11
Crowley, M.12
Tsui, V.13
Radner, R.J.14
Duan, Y.15
Pitera, J.16
Massova, I.17
Seibel, G.L.18
Singh, U.C.19
Weiner, P.K.20
Kollman, P.A.21
more..
-
61
-
-
0029633186
-
-
D. A. Pearlman D. A. Case J. W. Caldwell W. S. Ross T. E. III Cheatham S. DeBolt D. Ferguson G. L. Seibel P. A. Kollman 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
Iii Cheatham, T.E.5
Debolt, S.6
Ferguson, D.7
Seibel, G.L.8
Kollman, P.A.9
-
68
-
-
0029011701
-
-
W. D. Cornell P. Cieplak C. I. Bayly I. R. Gould K. M. Merz D. M. Ferguson D. C. Spellmeyer T. Fox J. W. Caldwell P. A. Kollman J. Am. Chem. Soc. 1995 117 5179 5197
-
(1995)
J. Am. Chem. Soc.
, vol.117
, pp. 5179-5197
-
-
Cornell, W.D.1
Cieplak, P.2
Bayly, C.I.3
Gould, I.R.4
Merz, K.M.5
Ferguson, D.M.6
Spellmeyer, D.C.7
Fox, T.8
Caldwell, J.W.9
Kollman, P.A.10
-
77
-
-
0032580979
-
-
DNA structural parameters were calculated with the program Curves
-
A. Gelasco S. J. Lippard Biochemistry 1998 37 9230 9239
-
(1998)
Biochemistry
, vol.37
, pp. 9230-9239
-
-
Gelasco, A.1
Lippard, S.J.2
-
78
-
-
0025184515
-
-
S. Swaminathan G. Ravishanker D. L. Beveridge R. Lavery C. Etchebest H. Sklenar Proteins: Struct., Funct., Genet. 1990 8 179 193
-
(1990)
Proteins: Struct., Funct., Genet.
, vol.8
, pp. 179-193
-
-
Swaminathan, S.1
Ravishanker, G.2
Beveridge, D.L.3
Lavery, R.4
Etchebest, C.5
Sklenar, H.6
-
81
-
-
33749099630
-
-
S. Komeda H. Ohishi H. Yamane M. Harikawa K. Sakaguchi M. Chikuma J. Chem. Soc., Dalton Trans. 1999 17 2959 2962
-
(1999)
J. Chem. Soc., Dalton Trans.
, vol.17
, pp. 2959-2962
-
-
Komeda, S.1
Ohishi, H.2
Yamane, H.3
Harikawa, M.4
Sakaguchi, K.5
Chikuma, M.6
-
85
-
-
0036570002
-
-
This angle refers to the angle between the normal vectors onto the mean plane of the base pair under consideration These structural changes are clearly limited by the time scale of our simulation (only a few ps). At the present we can perform an analysis of local parameters of the platinated moiety, while longer scale molecular dynamics simulations are required in order to have converged global parameters
-
S. Komeda M. Lutz A. L. Spek Y. Yamanaka T. Sato M. Chikuma J. Reedijk J. Am. Chem. Soc. 2002 124 4738 4746
-
(2002)
J. Am. Chem. Soc.
, vol.124
, pp. 4738-4746
-
-
Komeda, S.1
Lutz, M.2
Spek, A.L.3
Yamanaka, Y.4
Sato, T.5
Chikuma, M.6
Reedijk, J.7
-
87
-
-
33745469248
-
-
diss. no. 15316, ETH, Zurich, ch. 5
-
P. Maurer, ' First-principles characterization of radiopharmaceuticals and steps towards their rational design ', diss. no. 15316, ETH, Zurich, ch. 5, pp. 121-150
-
First-principles Characterization of Radiopharmaceuticals and Steps towards their Rational Design
, pp. 121-150
-
-
Maurer, P.1
-
89
-
-
33745473488
-
-
K. Spiegel, A. Magistrato, P. Maurer, P. Ruggerone, U. Rothlisberger, P. Carloni, J. Reedijk and M. L. Klein, to be published
-
K. Spiegel, A. Magistrato, P. Maurer, P. Ruggerone, U. Rothlisberger, P. Carloni, J. Reedijk and M. L. Klein, to be published
-
-
-
-
96
-
-
0028937557
-
-
T. Yasuzawa K. Muroi M. Ichimura I. Takahashi T. Ogawa K. Takahashi H. Sano Y. Saitoh Chem. Pharm. Bull. 1995 43 378 391
-
(1995)
Chem. Pharm. Bull.
, vol.43
, pp. 378-391
-
-
Yasuzawa, T.1
Muroi, K.2
Ichimura, M.3
Takahashi, I.4
Ogawa, T.5
Takahashi, K.6
Sano, H.7
Saitoh, Y.8
-
97
-
-
0034060914
-
-
E. J. Small R. Figlin D. Petrylak D. J. Vaughn O. Sartor I. Horak R. Pincus A. Kremer C. Bowden Invest. New Drugs 2000 18 193 197
-
(2000)
Invest. New Drugs
, vol.18
, pp. 193-197
-
-
Small, E.J.1
Figlin, R.2
Petrylak, D.3
Vaughn, D.J.4
Sartor, O.5
Horak, I.6
Pincus, R.7
Kremer, A.8
Bowden, C.9
-
103
-
-
0028085388
-
-
# = Σ〈f(r)〉Δr where 〈f(r)〉 is the average force at step r, and Δr is the increment of the reaction coordinate. See:
-
M. A. Warpehoski D. E. Harper J. Am. Chem. Soc. 1994 116 7573 7580
-
(1994)
J. Am. Chem. Soc.
, vol.116
, pp. 7573-7580
-
-
Warpehoski, M.A.1
Harper, D.E.2
|