-
1
-
-
37049053957
-
-
Rosenberg, B.; Camp, L. v.; Krigas, T. Nature 1965, 205, 698-699.
-
(1965)
Nature
, vol.205
, pp. 698-699
-
-
Rosenberg, B.1
Camp, L.V.2
Krigas, T.3
-
4
-
-
0037366133
-
-
Fuertes, M. A.; Alonso, C.; Pérez, J. M. Chem. Rev. 2003, 103, 645-662.
-
(2003)
Chem. Rev.
, vol.103
, pp. 645-662
-
-
Fuertes, M.A.1
Alonso, C.2
Pérez, J.M.3
-
5
-
-
33646956829
-
-
Clarke, M. J.; Zhu, F.; Frasca, D. R. Chem. Rev. 1999, 99, 2511-2533.
-
(1999)
Chem. Rev.
, vol.99
, pp. 2511-2533
-
-
Clarke, M.J.1
Zhu, F.2
Frasca, D.R.3
-
6
-
-
0141811013
-
-
Galanski, M.; Arion, V. B.; Jakupec, M. A.; Keppler, B. K. Curr. Pharm. Des. 2003, 9, 2078-2089.
-
(2003)
Curr. Pharm. Des.
, vol.9
, pp. 2078-2089
-
-
Galanski, M.1
Arion, V.B.2
Jakupec, M.A.3
Keppler, B.K.4
-
8
-
-
0001384447
-
-
Guo, Z.; Sadler, P. J. Angew. Chem., Int. Ed. Engl, 1999, 38, 1512-1531.
-
(1999)
J. Angew. Chem., Int. Ed. Engl
, vol.38
, pp. 1512-1531
-
-
Guo, Z.1
Sadler, P.2
-
11
-
-
0031830771
-
-
Sava, G.; Capozzi, I.; Clerici, K.; Gagliardi, G.; Alessio, E.; Mestroni, G. Clin. Exp. Met. 1998, 16, 371-379.
-
(1998)
Clin. Exp. Met.
, vol.16
, pp. 371-379
-
-
Sava, G.1
Capozzi, I.2
Clerici, K.3
Gagliardi, G.4
Alessio, E.5
Mestroni, G.6
-
12
-
-
2542625358
-
-
Rademaker-Lakhai Jeany, M.; van den Bongard, D.; Pluim, D.; Beijnen Jos, H.; Schellens Jan, H. M. Clin. Cancer Res. 2004, 10, 3717-3727
-
(2004)
Clin. Cancer Res.
, vol.10
, pp. 3717-3727
-
-
Rademaker-Lakhai Jeany, M.1
Van Den Bongard, D.2
Pluim, D.3
Beijnen Jos, H.4
Schellens Jan, H.M.5
-
13
-
-
13244250963
-
-
Kapitza, S.; Pongratz, M.; Jakupec, M. A.; Heffeter, P.; Berger, W.; Lackinger, L.; Keppler, B. K.; Marian, B. J. Cancer Res. Clin. Oncol. 2005, 131, 101-110.
-
(2005)
J. Cancer Res. Clin. Oncol.
, vol.131
, pp. 101-110
-
-
Kapitza, S.1
Pongratz, M.2
Jakupec, M.A.3
Heffeter, P.4
Berger, W.5
Lackinger, L.6
Keppler, B.K.7
Marian, B.8
-
14
-
-
33745384809
-
-
Hartinger, C. G.; Zorbas-Seifried, S.; Jakupec, M. A.; Kynast, B.; Zorbas, H.; Keppler, B. K. J. Inorg. Biochem. 2006, 100, 891.
-
(2006)
J. Inorg. Biochem.
, vol.100
, pp. 891
-
-
Hartinger, C.G.1
Zorbas-Seifried, S.2
Jakupec, M.A.3
Kynast, B.4
Zorbas, H.5
Keppler, B.K.6
-
16
-
-
70350388503
-
-
Yan Yaw, K.; Melchart, M.; Habtemariam, A.; Sadler, P. J. Chem. Commun. 2005, 476, 4-76.
-
(2005)
Chem. Commun.
, vol.476
, pp. 4-76
-
-
Yan Yaw, K.1
Melchart, M.2
Habtemariam, A.3
Sadler, P.J.4
-
17
-
-
0035822755
-
-
Allardyce, C. S.; Dyson, P. J.; Ellis, D. J.; Heath, S. L. Chem. Commun. 2001, 1396-1397.
-
(2001)
Chem. Commun.
, pp. 1396-1397
-
-
Allardyce, C.S.1
Dyson, P.J.2
Ellis, D.J.3
Heath, S.L.4
-
18
-
-
29444455073
-
-
Wang, F.; Habtemariam, A.; van der Geer, E. P. L.; Fernandez, R.; Melchart, M.; Deeth, R. J.; Aird, R.; Guichard, S.; Fabbiani, F. P. A.; Lozano-Casal, P.; Oswald, I. D. H.; Jodrell, D. I.; Parsons, S.; Sadler, P. J. Proc. Natl. Acad. Sci. U.S.A. 2005, 102, 18269-18274.
-
(2005)
Proc. Natl. Acad. Sci. U.S.A.
, vol.102
, pp. 18269-18274
-
-
Wang, F.1
Habtemariam, A.2
Van Der Geer, E.P.L.3
Fernandez, R.4
Melchart, M.5
Deeth, R.J.6
Aird, R.7
Guichard, S.8
Fabbiani, F.P.A.9
Lozano-Casal, P.10
Oswald, I.D.H.11
Jodrell, D.I.12
Parsons, S.13
Sadler, P.J.14
-
19
-
-
20444400159
-
-
Scolaro, C.; Bergamo, A.; Brescacin, L.; Delfino, R.; Cocchietto, M.; Laurenczy, G.; Geldbach, T. J.; Sava, G.; Dyson, P. J. J. Med. Chem. 2005, 48, 4161-4171.
-
(2005)
J. Med. Chem.
, vol.48
, pp. 4161-4171
-
-
Scolaro, C.1
Bergamo, A.2
Brescacin, L.3
Delfino, R.4
Cocchietto, M.5
Laurenczy, G.6
Geldbach, T.J.7
Sava, G.8
Dyson, P.J.9
-
20
-
-
0033528670
-
-
Gopal, Y. N. V.; Jayaraju, D.; Kondapi, A. K. Biochemistry 1999, 38, 4382-4388.
-
(1999)
Biochemistry
, vol.38
, pp. 4382-4388
-
-
Gopal, Y.N.V.1
Jayaraju, D.2
Kondapi, A.K.3
-
21
-
-
27744556942
-
-
Gaiddon, C.; Jeannequin, P.; Bischoff, P.; Pfeffer, M.; Sirlin, C.; Loeffler, J. P. J. Pharmacol. Exp. Ther. 2005, 315, 1403-1411.
-
(2005)
J. Pharmacol. Exp. Ther.
, vol.315
, pp. 1403-1411
-
-
Gaiddon, C.1
Jeannequin, P.2
Bischoff, P.3
Pfeffer, M.4
Sirlin, C.5
Loeffler, J.P.6
-
22
-
-
0041696963
-
-
Huxham, L. A.; Cheu, E. L. S.; Patrick, B. O.; James, B. R. Inorg. Chem. Acta 2003, 352, 238-246.
-
(2003)
Inorg. Chem. Acta
, vol.352
, pp. 238-246
-
-
Huxham, L.A.1
Cheu, E.L.S.2
Patrick, B.O.3
James, B.R.4
-
23
-
-
0037245239
-
-
Akbayeva, D. N.; Gonsalvi, L.; Oberhauser, W.; Peruzzini, M.; Vizza, F.; Brueggeller, P.; Romerosa, A.; Sava, G.; Bergamo, A. Chem. Commun. 2003, 264-265.
-
(2003)
Chem. Commun.
, pp. 264-265
-
-
Akbayeva, D.N.1
Gonsalvi, L.2
Oberhauser, W.3
Peruzzini, M.4
Vizza, F.5
Brueggeller, P.6
Romerosa, A.7
Sava, G.8
Bergamo, A.9
-
24
-
-
32544453723
-
-
Romerosa, A.; Campos-Malpartida, T.; Lidrissi, C.; Saoud, M.; Serrano-Ruiz, M.; Peruzzini, M.; Gamdo-Cardenas, J. A.; Garcia-Maroto, F. Inorg. Chem. 2006, 45, 1289-1298.
-
(2006)
Inorg. Chem.
, vol.45
, pp. 1289-1298
-
-
Romerosa, A.1
Campos-Malpartida, T.2
Lidrissi, C.3
Saoud, M.4
Serrano-Ruiz, M.5
Peruzzini, M.6
Gamdo-Cardenas, J.A.7
Garcia-Maroto, F.8
-
25
-
-
70350415264
-
-
Serli, B.; Zangrando, E.; Gianferrara, T.; Scolaro, C.; Dyson, P. J.; Bergamo, A.; Alessio, E. Eur. J. Inorg. Chem. 2005, 342, 3-3434.
-
(2005)
Eur. J. Inorg. Chem.
, vol.342
, pp. 3-3434
-
-
Serli, B.1
Zangrando, E.2
Gianferrara, T.3
Scolaro, C.4
Dyson, P.J.5
Bergamo, A.6
Alessio, E.7
-
26
-
-
0037141471
-
-
Aird, R. E.; Cummings, J.; Ritchie, A. A.; Muir, M.; Morris, R. E.; Chen, H.; Sadler, P. J.; Jodrell, D. I Br. J. Cancer 2002, 86, 1652-1657.
-
(2002)
Br. J. Cancer
, vol.86
, pp. 1652-1657
-
-
Aird, R.E.1
Cummings, J.2
Ritchie, A.A.3
Muir, M.4
Morris, R.E.5
Chen, H.6
Sadler, P.J.7
Jodrell, D.I.8
-
27
-
-
70350406722
-
-
Habtemariam, A.; Sadler, P. J., 2005-GB3242, 2006018649, 20050819, 2006
-
Habtemariam, A.; Sadler, P. J., 2005-GB3242, 2006018649, 20050819, 2006.
-
-
-
-
28
-
-
0347624091
-
-
Wang, F.; Chen, H.; Parsons, S.; Oswald, I. D. H.; Davidson, J. E.; Sadler, P. J. Chem.-Eur. J. 2003, 9, 5810-5820.
-
(2003)
Chem.-Eur. J.
, vol.9
, pp. 5810-5820
-
-
Wang, F.1
Chen, H.2
Parsons, S.3
Oswald, I.D.H.4
Davidson, J.E.5
Sadler, P.J.6
-
29
-
-
17644419616
-
-
Wang, F.; Bella, J.; Parkinson, J. A.; Sadler, P. J. J. Biol. Inorg. Chem. 2005, 10, 147-155.
-
(2005)
J. Biol. Inorg. Chem.
, vol.10
, pp. 147-155
-
-
Wang, F.1
Bella, J.2
Parkinson, J.A.3
Sadler, P.J.4
-
30
-
-
29344458540
-
-
Wang, F.; Xu, J.; Habtemariam, A.; Bella, J.; Sadler Peter, J. J. Am. Chem. Soc. 2005, 127, 17734-17743
-
(2005)
J. Am. Chem. Soc.
, vol.127
, pp. 17734-17743
-
-
Wang, F.1
Xu, J.2
Habtemariam, A.3
Bella, J.4
Sadler Peter, J.5
-
31
-
-
0037181357
-
-
Chen, H.; Parkinson, J. A.; Parsons, S.; Coxall, R. A.; Gould, R. O.; Sadler, P. J. J. Am. Chem. Soc. 2002, 124, 3064-3082.
-
(2002)
J. Am. Chem. Soc.
, vol.124
, pp. 3064-3082
-
-
Chen, H.1
Parkinson, J.A.2
Parsons, S.3
Coxall, R.A.4
Gould, R.O.5
Sadler, P.J.6
-
32
-
-
0037425530
-
-
Chen, H.; Parkinson, J. A.; Morris, R. E.; Sadler, P. J. J. Am. Chem. Soc. 2003, 125, 173-186.
-
(2003)
J. Am. Chem. Soc.
, vol.125
, pp. 173-186
-
-
Chen, H.1
Parkinson, J.A.2
Morris, R.E.3
Sadler, P.J.4
-
33
-
-
34547795624
-
-
Gossens, C.; Tavernelli, I.; Rothlisberger, U. J. Chem. Theory Comp. 2007, 3, 1212-1222.
-
(2007)
J. Chem. Theory Comp.
, vol.3
, pp. 1212-1222
-
-
Gossens, C.1
Tavernelli, I.2
Rothlisberger, U.3
-
34
-
-
18444387980
-
-
Dorcier, A.; Dyson, P. J.; Gossens, C.; Rothlisberger, U.; Scopelliti, R.; Tavernelli, I. Oreanometallics 2005, 24, 2114-2123.
-
(2005)
Oreanometallics
, vol.24
, pp. 2114-2123
-
-
Dorcier, A.1
Dyson, P.J.2
Gossens, C.3
Rothlisberger, U.4
Scopelliti, R.5
Tavernelli, I.6
-
35
-
-
33644547393
-
-
Scolaro, C.; Geldbach, T. J.; Rochat, S.; Dorcier, A.; Gossens, C.; Bergamo, A.; Cocchietto, M.; Tavernelli, I.; Sava, G.; Rothlisberger, U.; Dyson, P. J. Organometallics 2006, 25, 756-765.
-
(2006)
J. Organometallics
, vol.25
, pp. 756-765
-
-
Scolaro, C.1
Geldbach, T.J.2
Rochat, S.3
Dorcier, A.4
Gossens, C.5
Bergamo, A.6
Cocchietto, M.7
Tavernelli, I.8
Sava, G.9
Rothlisberger, U.10
Dyson, P.11
-
36
-
-
33845883717
-
-
ADF 2004.01; Vrije Universiteit: Amsterdam, The Netherlands
-
ADF 2004.01; SCM, Theoretical Chemistry; Vrije Universiteit: Amsterdam, The Netherlands, 2004; http://www.scm.com.
-
(2004)
SCM, Theoretical Chemistry
-
-
-
40
-
-
70350407376
-
-
CPMD, Copyright IBM Corp 1990-2006; Copyright MPI für Festkörperforschung Stuttgart 1997-2001
-
CPMD, Copyright IBM Corp 1990-2006; Copyright MPI für Festkörperforschung Stuttgart 1997-2001.
-
-
-
-
42
-
-
70350419437
-
-
Except noted otherwise all pseudopotentials were the ones provided in the PP-library of CPMD
-
Except noted otherwise all pseudopotentials were the ones provided in the PP-library of CPMD (www.cpmd.org).
-
-
-
-
43
-
-
11344269745
-
-
Maurer, P.; Magistrate, A.; Rothlisberger, U. J. Phys. Chem. A 2004, 108, 11494.
-
(2004)
J. Phys. Chem. A
, vol.108
, pp. 11494
-
-
Maurer, P.1
Magistrate, A.2
Rothlisberger, U.3
-
45
-
-
17444362297
-
-
Gossens, C.; Tavernelli, I.; Rothlisberger, U. Chimia 2005, 59, 81-84.
-
(2005)
Chimia
, vol.59
, pp. 81-84
-
-
Gossens, C.1
Tavernelli, I.2
Rothlisberger, U.3
-
46
-
-
36148951675
-
From enzymatic catalysis to anticancer drugs: QM/MM. car-parrinello simulations of biological systems
-
Naidoo, K. J., Brady, J., Field, M., Gao, J., Hann, M., Eds.; Royal Society of Chemistry; Cambridge, U.K., Special Vol. WATOC 2005
-
Colombo, M. C.; Gossens, C.; Tavernelli, I.; Rothlisberger, U. From Enzymatic Catalysis to Anticancer Drugs: QM/MM. Car-Parrinello Simulations of Biological Systems. In Modelling Molecular Structure and Reactivity in Biological Systems; Naidoo, K. J., Brady, J., Field, M., Gao, J., Hann, M., Eds.; Royal Society of Chemistry; Cambridge, U.K., 2006; Special Vol. WATOC 2005, pp 85.100.
-
(2006)
Modelling Molecular Structure and Reactivity in Biological Systems
, pp. 85-100
-
-
Colombo, M.C.1
Gossens, C.2
Tavernelli, I.3
Rothlisberger, U.4
-
47
-
-
50249121908
-
-
Gossens, C.; Tavernelli, I.; Rothlisberger, U. J. Am. Chem. Soc. 2008, 130, 10921-10928.
-
(2008)
J. Am. Chem. Soc.
, vol.130
, pp. 10921-10928
-
-
Gossens, C.1
Tavernelli, I.2
Rothlisberger, U.3
-
48
-
-
0003594187
-
-
Swiss Center for Scientific Computing: Manno, Switzerland
-
Flükiger, P.; Lüthi, H. P.; Portmann, S.; Weber, J. MOLEKEL 4.0;Swiss Center for Scientific Computing: Manno, Switzerland, 2000.
-
(2000)
MOLEKEL 4.0
-
-
Flükiger, P.1
Lüthi, H.P.2
Portmann, S.3
Weber, J.4
-
49
-
-
0029878720
-
-
Humphrey, W.; Dalke, A.; Schulten, K. J. Mol. Graph. 1996, 14, 33-38.
-
(1996)
J. Mol. Graph.
, vol.14
, pp. 33-38
-
-
Humphrey, W.1
Dalke, A.2
Schulten, K.3
-
50
-
-
70350395014
-
-
This distance is 0.4 Å shorter than in the TS (Figure 5) but allowed the reaction to occur spontaneously within the time scale of our simulation. Longer constrained distances did not yield a reaction on a picosecond timescale (e.g., 2.95 Å at 310-500 K during 2.7 ps), while shorter distances caused the aqua ligand to detach rapidly
-
This distance is 0.4 Å shorter than in the TS (Figure 5) but allowed the reaction to occur spontaneously within the time scale of our simulation. Longer constrained distances did not yield a reaction on a picosecond timescale (e.g., 2.95 Å at 310-500 K during 2.7 ps), while shorter distances caused the aqua ligand to detach rapidly.
-
-
-
-
52
-
-
0035950152
-
-
Morris, R. E.; Aird, R. E.; Murdoch, P. d. S.; H; Chen, J. C.; Hughes, N. D.; Parsons, S.; Perkin, A.; Boyd, G.; Jodrell, D. I.; Sadler, P. J. J. Med. Chem. 2001, 44, 3616-3621.
-
(2001)
J. Med. Chem.
, vol.44
, pp. 3616-3621
-
-
Morris, R.E.1
Aird, R.E.2
Murdoch, P.D.S.H.3
Chen, J.C.4
Hughes, N.D.5
Parsons, S.6
Perkin, A.7
Boyd, G.8
Jodrell, D.I.9
Sadler, P.J.10
-
53
-
-
20744451751
-
-
Raber, J.; Zhu, C. B.; Eriksson, L. A. J. Phys. Chem. B 2005, 109, 11006.
-
(2005)
J. Phys. Chem. B
, vol.109
, pp. 11006
-
-
Raber, J.1
Zhu, C.B.2
Eriksson, L.A.3
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