Electron self-exchange in azurin: calculation of the superexchange electron tunneling rate

K V Mikkelsen; L K Skov; H Nar; O Farver

Electron self-exchange in azurin: calculation of the superexchange electron tunneling rate

K V Mikkelsen, L K Skov, H Nar, O Farver

Kemisk Institut

31 Citationer (Scopus)

Abstract

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.

Originalsprog	Engelsk
Tidsskrift	Proceedings of the National Academy of Sciences of the United States of America
Vol/bind	90
Udgave nummer	12
Sider (fra-til)	5443-5
Antal sider	3
ISSN	0027-8424
Status	Udgivet - 15 jun. 1993

Citationsformater

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title = "Electron self-exchange in azurin: calculation of the superexchange electron tunneling rate",

abstract = "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.",

keywords = "Azurin, Electrons, Kinetics, Models, Molecular, Protein Conformation, Pseudomonas aeruginosa, Thermodynamics, X-Ray Diffraction",

author = "Mikkelsen, {K V} and Skov, {L K} and H Nar and O Farver",

year = "1993",

month = jun,

day = "15",

language = "English",

volume = "90",

pages = "5443--5",

journal = "Proceedings of the National Academy of Sciences of the United States of America",

issn = "0027-8424",

publisher = "The National Academy of Sciences of the United States of America",

number = "12",

}

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

SN - 0027-8424

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

IS - 12

ER -

Electron self-exchange in azurin: calculation of the superexchange electron tunneling rate

Abstract

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