-
1
-
-
0001306148
-
-
Springer B A, Sligar S G, Olson J S and Phillips G N 1994 Chem. Rev. 94 699 Schlichting I, Berendzen J, Phillips G N and Sweet R M 1994 Nature 371 808 Lim M, Jackson T A and Anfinrud P A 1995 Science 269 962 Slebodnick C and Ibers J A 1997 J. Biol Inorg. Chem. 2 521
-
(1994)
Chem. Rev.
, vol.94
, pp. 699
-
-
Springer, B.A.1
Sligar, S.G.2
Olson, J.S.3
Phillips, G.N.4
-
2
-
-
0028077565
-
-
Springer B A, Sligar S G, Olson J S and Phillips G N 1994 Chem. Rev. 94 699 Schlichting I, Berendzen J, Phillips G N and Sweet R M 1994 Nature 371 808 Lim M, Jackson T A and Anfinrud P A 1995 Science 269 962 Slebodnick C and Ibers J A 1997 J. Biol Inorg. Chem. 2 521
-
(1994)
Nature
, vol.371
, pp. 808
-
-
Schlichting, I.1
Berendzen, J.2
Phillips, G.N.3
Sweet, R.M.4
-
3
-
-
0029647452
-
-
Springer B A, Sligar S G, Olson J S and Phillips G N 1994 Chem. Rev. 94 699 Schlichting I, Berendzen J, Phillips G N and Sweet R M 1994 Nature 371 808 Lim M, Jackson T A and Anfinrud P A 1995 Science 269 962 Slebodnick C and Ibers J A 1997 J. Biol Inorg. Chem. 2 521
-
(1995)
Science
, vol.269
, pp. 962
-
-
Lim, M.1
Jackson, T.A.2
Anfinrud, P.A.3
-
4
-
-
0030827765
-
-
Springer B A, Sligar S G, Olson J S and Phillips G N 1994 Chem. Rev. 94 699 Schlichting I, Berendzen J, Phillips G N and Sweet R M 1994 Nature 371 808 Lim M, Jackson T A and Anfinrud P A 1995 Science 269 962 Slebodnick C and Ibers J A 1997 J. Biol Inorg. Chem. 2 521
-
(1997)
J. Biol Inorg. Chem.
, vol.2
, pp. 521
-
-
Slebodnick, C.1
Ibers, J.A.2
-
11
-
-
0038853525
-
-
Vojtechovsky J, Chu K, Berendzen J, Sweet R M and Schlichting I 1999 Biophys. J. 77 2153
-
(1999)
Biophys. J.
, vol.77
, pp. 2153
-
-
Vojtechovsky, J.1
Chu, K.2
Berendzen, J.3
Sweet, R.M.4
Schlichting, I.5
-
12
-
-
0037488274
-
-
2002 (PDB entry 1JW8) at press
-
Phillips G N and Romo T 2002 (PDB entry 1JW8) at press
-
-
-
Phillips, G.N.1
Romo, T.2
-
18
-
-
0000457728
-
Small substrate recognition in heme proteins
-
Sage J T and Champion P M 1996 Small substrate recognition in heme proteins Compr. Supramol. Chem. 5 171-213 Olson J S and Phillips G N 1996 J. Biol Chem. 271 17593 Ostermann A, Waschipky R, Parak F G and Nienhaus G U 2000 Nature 404 205
-
(1996)
Compr. Supramol. Chem.
, vol.5
, pp. 171-213
-
-
Sage, J.T.1
Champion, P.M.2
-
19
-
-
0029894282
-
-
Sage J T and Champion P M 1996 Small substrate recognition in heme proteins Compr. Supramol. Chem. 5 171-213 Olson J S and Phillips G N 1996 J. Biol Chem. 271 17593 Ostermann A, Waschipky R, Parak F G and Nienhaus G U 2000 Nature 404 205
-
(1996)
J. Biol Chem.
, vol.271
, pp. 17593
-
-
Olson, J.S.1
Phillips, G.N.2
-
20
-
-
0034624691
-
-
Sage J T and Champion P M 1996 Small substrate recognition in heme proteins Compr. Supramol. Chem. 5 171-213 Olson J S and Phillips G N 1996 J. Biol Chem. 271 17593 Ostermann A, Waschipky R, Parak F G and Nienhaus G U 2000 Nature 404 205
-
(2000)
Nature
, vol.404
, pp. 205
-
-
Ostermann, A.1
Waschipky, R.2
Parak, F.G.3
Nienhaus, G.U.4
-
21
-
-
0001677817
-
-
Early studies using semiempirical and ab initio approaches were limited to using a fixed molecular structure and thus the structure and dynamics of the Fe-CO bond were not analysed. See for instance Case D A, Huynh B H and Karplus M 1979 J. Am. Chem. Soc. 101 4433 Nakatsuji H, Tokita Y, Hasegawa J and Hada M 1996 Chem. Phys. Lett. 256 220
-
(1979)
J. Am. Chem. Soc.
, vol.101
, pp. 4433
-
-
Case, D.A.1
Huynh, B.H.2
Karplus, M.3
-
22
-
-
0030170914
-
-
Early studies using semiempirical and ab initio approaches were limited to using a fixed molecular structure and thus the structure and dynamics of the Fe-CO bond were not analysed. See for instance Case D A, Huynh B H and Karplus M 1979 J. Am. Chem. Soc. 101 4433 Nakatsuji H, Tokita Y, Hasegawa J and Hada M 1996 Chem. Phys. Lett. 256 220
-
(1996)
Chem. Phys. Lett.
, vol.256
, pp. 220
-
-
Nakatsuji, H.1
Tokita, Y.2
Hasegawa, J.3
Hada, M.4
-
25
-
-
0032495769
-
-
Havlin R H, Godbout N, Salzmann R, Wojdelski M, Arnold W, Schulz C E and Oldfield E 1998 J. Am. Chem. Soc. 120 3144 Spiro T G and Kozlowski P M 1998 J. Am. Chem. Soc. 120 4524
-
(1998)
J. Am. Chem. Soc.
, vol.120
, pp. 3144
-
-
Havlin, R.H.1
Godbout, N.2
Salzmann, R.3
Wojdelski, M.4
Arnold, W.5
Schulz, C.E.6
Oldfield, E.7
-
26
-
-
0001397162
-
-
Havlin R H, Godbout N, Salzmann R, Wojdelski M, Arnold W, Schulz C E and Oldfield E 1998 J. Am. Chem. Soc. 120 3144 Spiro T G and Kozlowski P M 1998 J. Am. Chem. Soc. 120 4524
-
(1998)
J. Am. Chem. Soc.
, vol.120
, pp. 4524
-
-
Spiro, T.G.1
Kozlowski, P.M.2
-
29
-
-
0034951055
-
-
Rovira C, Schulze B, Eichinger M, Evanseck J and Parrinello M 2001 Biophys. J. 81 435
-
(2001)
Biophys. J.
, vol.81
, pp. 435
-
-
Rovira, C.1
Schulze, B.2
Eichinger, M.3
Evanseck, J.4
Parrinello, M.5
-
32
-
-
0039892284
-
-
Becke A D 1986 J. Chem. Phys. 84 4524 Perdew J P 1986 Phys. Rev. B 33 8822
-
(1986)
J. Chem. Phys.
, vol.84
, pp. 4524
-
-
Becke, A.D.1
-
33
-
-
5944261746
-
-
Becke A D 1986 J. Chem. Phys. 84 4524 Perdew J P 1986 Phys. Rev. B 33 8822
-
(1986)
Phys. Rev. B
, vol.33
, pp. 8822
-
-
Perdew, J.P.1
-
36
-
-
4243606192
-
-
Car R and Parrinello M 1985 Phys. Rev. Lett. 55 2471 Galli G and Parrinello M 1991 Computer Simulation in Materials Science ed V Pontikis and M Meyer (Dordrecht: Kluwer) and references therein
-
(1985)
Phys. Rev. Lett.
, vol.55
, pp. 2471
-
-
Car, R.1
Parrinello, M.2
-
37
-
-
4243606192
-
-
ed V Pontikis and M Meyer (Dordrecht: Kluwer) and references therein
-
Car R and Parrinello M 1985 Phys. Rev. Lett. 55 2471 Galli G and Parrinello M 1991 Computer Simulation in Materials Science ed V Pontikis and M Meyer (Dordrecht: Kluwer) and references therein
-
(1991)
Computer Simulation in Materials Science
-
-
Gali, G.1
Parrinello, M.2
-
38
-
-
0005312672
-
-
Max-PIanck-Institut für Festkörperforschung, Stuttgart
-
CPMD 3.0h program, written by J Hutter (Max-PIanck-Institut für Festkörperforschung, Stuttgart, 1998
-
(1998)
CPMD 3.0h Program
-
-
Hutter, J.1
-
39
-
-
0034017752
-
-
See for instance Röthlisberger U, Carloni P, Doclo K and Parrinello M 2000 J. Biol. Inorg. Chem. 5 236 Molteni C. Frank I and Parrinello M 1999 J. Am. Chem. Soc. 121 12177 Alber F, Kuonen O, Scapozza L, Folkers G and Carloni P 1998 Prot. Struct. Funct. Gen. 31 453 Carloni P, Sprik M and Andreoni W 2000 J. Phys. Chem. B 104 823 Piana S, Sebastiani D, Carloni P and Parrinello M 2001 J. Am. Chem. Soc. 123 8730 Sagnella D E, Laasonen K and Klein M L 1996 Biophys. J. 71 1172 Hutter J, Carloni P and Parrinello M 1996 J. Am. Chem. Soc. 118 7847 Rovira C, Kunc K and Parrinello M 2002 Inorg. Chem. at press Rovira C, Kunc K and Parrinello M 2002 Inorg. Chem. at press
-
(2000)
J. Biol. Inorg. Chem.
, vol.5
, pp. 236
-
-
Röthlisberger, U.1
Carloni, P.2
Doclo, K.3
Parrinello, M.4
-
41
-
-
0032100630
-
-
See for instance Röthlisberger U, Carloni P, Doclo K and Parrinello M 2000 J. Biol. Inorg. Chem. 5 236 Molteni C. Frank I and Parrinello M 1999 J. Am. Chem. Soc. 121 12177 Alber F, Kuonen O, Scapozza L, Folkers G and Carloni P 1998 Prot. Struct. Funct. Gen. 31 453 Carloni P, Sprik M and Andreoni W 2000 J. Phys. Chem. B 104 823 Piana S, Sebastiani D, Carloni P and Parrinello M 2001 J. Am. Chem. Soc. 123 8730 Sagnella D E, Laasonen K and Klein M L 1996 Biophys. J. 71 1172 Hutter J, Carloni P and Parrinello M 1996 J. Am. Chem. Soc. 118 7847 Rovira C, Kunc K and Parrinello M 2002 Inorg. Chem. at press Rovira C, Kunc K and Parrinello M 2002 Inorg. Chem. at press
-
(1998)
Prot. Struct. Funct. Gen.
, vol.31
, pp. 453
-
-
Alber, F.1
Kuonen, O.2
Scapozza, L.3
Folkers, G.4
Carloni, P.5
-
42
-
-
0001416472
-
-
See for instance Röthlisberger U, Carloni P, Doclo K and Parrinello M 2000 J. Biol. Inorg. Chem. 5 236 Molteni C. Frank I and Parrinello M 1999 J. Am. Chem. Soc. 121 12177 Alber F, Kuonen O, Scapozza L, Folkers G and Carloni P 1998 Prot. Struct. Funct. Gen. 31 453 Carloni P, Sprik M and Andreoni W 2000 J. Phys. Chem. B 104 823 Piana S, Sebastiani D, Carloni P and Parrinello M 2001 J. Am. Chem. Soc. 123 8730 Sagnella D E, Laasonen K and Klein M L 1996 Biophys. J. 71 1172 Hutter J, Carloni P and Parrinello M 1996 J. Am. Chem. Soc. 118 7847 Rovira C, Kunc K and Parrinello M 2002 Inorg. Chem. at press Rovira C, Kunc K and Parrinello M 2002 Inorg. Chem. at press
-
(2000)
J. Phys. Chem. B
, vol.104
, pp. 823
-
-
Carloni, P.1
Sprik, M.2
Andreoni, W.3
-
43
-
-
0035850539
-
-
See for instance Röthlisberger U, Carloni P, Doclo K and Parrinello M 2000 J. Biol. Inorg. Chem. 5 236 Molteni C. Frank I and Parrinello M 1999 J. Am. Chem. Soc. 121 12177 Alber F, Kuonen O, Scapozza L, Folkers G and Carloni P 1998 Prot. Struct. Funct. Gen. 31 453 Carloni P, Sprik M and Andreoni W 2000 J. Phys. Chem. B 104 823 Piana S, Sebastiani D, Carloni P and Parrinello M 2001 J. Am. Chem. Soc. 123 8730 Sagnella D E, Laasonen K and Klein M L 1996 Biophys. J. 71 1172 Hutter J, Carloni P and Parrinello M 1996 J. Am. Chem. Soc. 118 7847 Rovira C, Kunc K and Parrinello M 2002 Inorg. Chem. at press Rovira C, Kunc K and Parrinello M 2002 Inorg. Chem. at press
-
(2001)
J. Am. Chem. Soc.
, vol.123
, pp. 8730
-
-
Piana, S.1
Sebastiani, D.2
Carloni, P.3
Parrinello, M.4
-
44
-
-
0029775587
-
-
See for instance Röthlisberger U, Carloni P, Doclo K and Parrinello M 2000 J. Biol. Inorg. Chem. 5 236 Molteni C. Frank I and Parrinello M 1999 J. Am. Chem. Soc. 121 12177 Alber F, Kuonen O, Scapozza L, Folkers G and Carloni P 1998 Prot. Struct. Funct. Gen. 31 453 Carloni P, Sprik M and Andreoni W 2000 J. Phys. Chem. B 104 823 Piana S, Sebastiani D, Carloni P and Parrinello M 2001 J. Am. Chem. Soc. 123 8730 Sagnella D E, Laasonen K and Klein M L 1996 Biophys. J. 71 1172 Hutter J, Carloni P and Parrinello M 1996 J. Am. Chem. Soc. 118 7847 Rovira C, Kunc K and Parrinello M 2002 Inorg. Chem. at press Rovira C, Kunc K and Parrinello M 2002 Inorg. Chem. at press
-
(1996)
Biophys. J.
, vol.71
, pp. 1172
-
-
Sagnella, D.E.1
Laasonen, K.2
Klein, M.L.3
-
45
-
-
0029794254
-
-
See for instance Röthlisberger U, Carloni P, Doclo K and Parrinello M 2000 J. Biol. Inorg. Chem. 5 236 Molteni C. Frank I and Parrinello M 1999 J. Am. Chem. Soc. 121 12177 Alber F, Kuonen O, Scapozza L, Folkers G and Carloni P 1998 Prot. Struct. Funct. Gen. 31 453 Carloni P, Sprik M and Andreoni W 2000 J. Phys. Chem. B 104 823 Piana S, Sebastiani D, Carloni P and Parrinello M 2001 J. Am. Chem. Soc. 123 8730 Sagnella D E, Laasonen K and Klein M L 1996 Biophys. J. 71 1172 Hutter J, Carloni P and Parrinello M 1996 J. Am. Chem. Soc. 118 7847 Rovira C, Kunc K and Parrinello M 2002 Inorg. Chem. at press Rovira C, Kunc K and Parrinello M 2002 Inorg. Chem. at press
-
(1996)
J. Am. Chem. Soc.
, vol.118
, pp. 7847
-
-
Hutter, J.1
Carloni, P.2
Parrinello, M.3
-
46
-
-
0000261653
-
-
See for instance Röthlisberger U, Carloni P, Doclo K and Parrinello M 2000 J. Biol. Inorg. Chem. 5 236 Molteni C. Frank I and Parrinello M 1999 J. Am. Chem. Soc. 121 12177 Alber F, Kuonen O, Scapozza L, Folkers G and Carloni P 1998 Prot. Struct. Funct. Gen. 31 453 Carloni P, Sprik M and Andreoni W 2000 J. Phys. Chem. B 104 823 Piana S, Sebastiani D, Carloni P and Parrinello M 2001 J. Am. Chem. Soc. 123 8730 Sagnella D E, Laasonen K and Klein M L 1996 Biophys. J. 71 1172 Hutter J, Carloni P and Parrinello M 1996 J. Am. Chem. Soc. 118 7847 Rovira C, Kunc K and Parrinello M 2002 Inorg. Chem. at press Rovira C, Kunc K and Parrinello M 2002 Inorg. Chem. at press
-
(1999)
J. Phys. Chem. B
, vol.103
, pp. 7031
-
-
Rovira, C.1
Carloni, P.2
Parrinello, M.3
-
47
-
-
0034017752
-
-
at press
-
See for instance Röthlisberger U, Carloni P, Doclo K and Parrinello M 2000 J. Biol. Inorg. Chem. 5 236 Molteni C. Frank I and Parrinello M 1999 J. Am. Chem. Soc. 121 12177 Alber F, Kuonen O, Scapozza L, Folkers G and Carloni P 1998 Prot. Struct. Funct. Gen. 31 453 Carloni P, Sprik M and Andreoni W 2000 J. Phys. Chem. B 104 823 Piana S, Sebastiani D, Carloni P and Parrinello M 2001 J. Am. Chem. Soc. 123 8730 Sagnella D E, Laasonen K and Klein M L 1996 Biophys. J. 71 1172 Hutter J, Carloni P and Parrinello M 1996 J. Am. Chem. Soc. 118 7847 Rovira C, Kunc K and Parrinello M 2002 Inorg. Chem. at press Rovira C, Kunc K and Parrinello M 2002 Inorg. Chem. at press
-
(2002)
Inorg. Chem.
-
-
Rovira, C.1
Kunc, K.2
Parrinello, M.3
-
56
-
-
0032565099
-
-
Unno M, Christian J F, Olson J S, Sage J T and Champion P M 1998 J. Am. Chem. Soc. 120 2670
-
(1998)
J. Am. Chem. Soc.
, vol.120
, pp. 2670
-
-
Unno, M.1
Christian, J.F.2
Olson, J.S.3
Sage, J.T.4
Champion, P.M.5
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