Characterization of the relevant excited states in the photodissociation of CO-ligated hemoglobin and myoglobin

被引：81

作者：

Dreuw, A

Dunietz, BD

Head-Gordon, M ^{[1
]}

机构：

[1] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA

[2] Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 2002年 / 124卷 / 41期

关键词：

D O I：

10.1021/ja026916i

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The relevant excited states in the rapid photodissociation process of hemoglobin and myoglobin are examined by means of time-dependent density functional theory. Our calculations clearly show that the photodissociation is mediated by two repulsive states (5 A- and 3 A-) which cross the lowest excited states (1 A- and 1 A-) at an internuclear Fe-C distance of about 2 Å. Electron detachment/attachment density plots nicely explain the repulsive nature of the 5 A- and 3 A- states. Copyright © 2002 American Chemical Society.

引用

页码：12070 / 12071

页数：2

共 24 条

[1] NITRIC-OXIDE RECOMBINATION TO DOUBLE MUTANTS OF MYOGLOBIN - ROLE OF LIGAND DIFFUSION IN A FLUCTUATING HEME POCKET
CARLSON, ML
REGAN, R
ELBER, R
LI, HY
PHILLIPS, GN
OLSON, JS
GIBSON, QH
[J]. BIOCHEMISTRY, 1994, 33 (35) : 10597 - 10606
[2] Casida M. E., 1995, RECENT ADV DENSITY 1
[3] Quantitative analysis of x-ray absorption near edge structure data by a full multiple scattering procedure: The Fe-CO geometry in photolyzed carbonmonoxy-myoglobin single crystal
Della Longa, S
Arcovito, A
Girasole, M
Hazemann, JL
Benfatto, M
[J]. PHYSICAL REVIEW LETTERS, 2001, 87 (15) : 155501 - 155501
[4] STEREOCHEMISTRY OF CARBON-MONOXIDE BINDING TO NORMAL HUMAN ADULT AND COWTOWN HEMOGLOBINS
DEREWENDA, Z
DODSON, G
EMSLEY, P
HARRIS, D
NAGAI, K
PERUTZ, M
REYNAUD, JP
[J]. JOURNAL OF MOLECULAR BIOLOGY, 1990, 211 (03) : 515 - 519
[5] ENERGY-ADJUSTED ABINITIO PSEUDOPOTENTIALS FOR THE 1ST-ROW TRANSITION-ELEMENTS
DOLG, M
WEDIG, U
STOLL, H
PREUSS, H
[J]. JOURNAL OF CHEMICAL PHYSICS, 1987, 86 (02) : 866 - 872
[6] Heme photolysis occurs by ultrafast excited state metal-to-ring charge transfer
Franzen, S
Kiger, L
Poyart, C
Martin, JL
[J]. BIOPHYSICAL JOURNAL, 2001, 80 (05) : 2372 - 2385
[7] X-ray structure determination of a metastable state of carbonmonoxy myoglobin after photodissociation
Hartmann, H
Zinser, S
Komninos, P
Schneider, RT
Nienhaus, GU
Parak, F
[J]. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 1996, 93 (14) : 7013 - 7016
[8] An experimental and density functional theoretical investigation of iron-57 Mossbauer quadrupole splittings in organometallic and heme-model compounds: Applications to carbonmonoxy-heme protein structure
Havlin, RH
Godbout, N
Salzmann, R
Wojdelski, M
Arnold, W
Schulz, CE
Oldfield, E
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1998, 120 (13) : 3144 - 3151
[9] HAY PJ, 1985, J CHEM PHYS, V82, P299, DOI [10.1063/1.448800, 10.1063/1.448799]
[10] ANALYSIS OF ELECTRONIC-TRANSITIONS AS THE DIFFERENCE OF ELECTRON-ATTACHMENT AND DETACHMENT DENSITIES
HEADGORDON, M
GRANA, AM
MAURICE, D
WHITE, CA
[J]. JOURNAL OF PHYSICAL CHEMISTRY, 1995, 99 (39) : 14261 - 14270

← 1 2 3 →