Electron self-exchange in azurin: calculation of the superexchange electron tunneling rate
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Electron self-exchange in azurin : calculation of the superexchange electron tunneling rate. / Mikkelsen, K V; Skov, L K; Nar, H; Farver, O.
I: Proceedings of the National Academy of Sciences of the United States of America, Bind 90, Nr. 12, 15.06.1993, s. 5443-5.Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › fagfællebedømt
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TY - JOUR
T1 - Electron self-exchange in azurin
T2 - calculation of the superexchange electron tunneling rate
AU - Mikkelsen, K V
AU - Skov, L K
AU - Nar, H
AU - Farver, O
PY - 1993/6/15
Y1 - 1993/6/15
N2 - Electronic coupling between the copper atoms in an azurin dimer has been calculated in this conformationally well-defined system by using many-electronic wave functions. When one of the two water molecules forming intermolecular hydrogen bonds between the copper-ligating His-117 of the two azurins is removed, the calculated coupling element is reduced from 2.5 x 10(-6) to 1.1 x 10(-7) eV (1 eV = 1.602 x 10(-19) J). Also, the effects of the relative orientations of the two water molecules have been analyzed. The results show that water molecules may play an important role as switches for biological electron transfer. The rate of electron self-exchange between two azurins has been calculated, and the result is in very good agreement with the rate found experimentally.
AB - Electronic coupling between the copper atoms in an azurin dimer has been calculated in this conformationally well-defined system by using many-electronic wave functions. When one of the two water molecules forming intermolecular hydrogen bonds between the copper-ligating His-117 of the two azurins is removed, the calculated coupling element is reduced from 2.5 x 10(-6) to 1.1 x 10(-7) eV (1 eV = 1.602 x 10(-19) J). Also, the effects of the relative orientations of the two water molecules have been analyzed. The results show that water molecules may play an important role as switches for biological electron transfer. The rate of electron self-exchange between two azurins has been calculated, and the result is in very good agreement with the rate found experimentally.
KW - Azurin
KW - Electrons
KW - Kinetics
KW - Models, Molecular
KW - Protein Conformation
KW - Pseudomonas aeruginosa
KW - Thermodynamics
KW - X-Ray Diffraction
M3 - Journal article
C2 - 8516286
VL - 90
SP - 5443
EP - 5445
JO - Proceedings of the National Academy of Sciences of the United States of America
JF - Proceedings of the National Academy of Sciences of the United States of America
SN - 0027-8424
IS - 12
ER -
ID: 113626453