A semi-empirical molecular orbital scheme to study electron transfer in iron-sulphur proteins

M. Sundararajan; J. P. McNamara; M. Mohr; I. H. Hillier; H. Wang

doi:10.1042/BST0330020

A semi-empirical molecular orbital scheme to study electron transfer in iron-sulphur proteins

M. Sundararajan, J. P. McNamara, M. Mohr, I. H. Hillier, H. Wang

Research output: Contribution to journal › Article › peer-review

Abstract

We describe the use of the semi-empirical molecular orbital method PM3 (parametric method 3) to study the electronic structure of iron-sulphur proteins. We first develop appropriate parameters to describe models of the redox site of rubredoxins, followed by some preliminary calculations of multinuclear iron systems of relevance to hydrogenases. © 2005 Biochemical Society.

Original language	English
Pages (from-to)	20-21
Number of pages	1
Journal	Biochemical Society Transactions
Volume	33
Issue number	1
DOIs	https://doi.org/10.1042/BST0330020
Publication status	Published - Feb 2005

Keywords

Density functional theory (DFT)
Electron transfer
Iron-only hydrogenase
Iron-sulphur protein
PM3
Rubredoxin

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10.1042/BST0330020

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title = "A semi-empirical molecular orbital scheme to study electron transfer in iron-sulphur proteins",

abstract = "We describe the use of the semi-empirical molecular orbital method PM3 (parametric method 3) to study the electronic structure of iron-sulphur proteins. We first develop appropriate parameters to describe models of the redox site of rubredoxins, followed by some preliminary calculations of multinuclear iron systems of relevance to hydrogenases. {\textcopyright} 2005 Biochemical Society.",

keywords = "Density functional theory (DFT), Electron transfer, Iron-only hydrogenase, Iron-sulphur protein, PM3, Rubredoxin",

author = "M. Sundararajan and McNamara, {J. P.} and M. Mohr and Hillier, {I. H.} and H. Wang",

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AU - Sundararajan, M.

AU - McNamara, J. P.

AU - Mohr, M.

AU - Hillier, I. H.

AU - Wang, H.

PY - 2005/2

Y1 - 2005/2

N2 - We describe the use of the semi-empirical molecular orbital method PM3 (parametric method 3) to study the electronic structure of iron-sulphur proteins. We first develop appropriate parameters to describe models of the redox site of rubredoxins, followed by some preliminary calculations of multinuclear iron systems of relevance to hydrogenases. © 2005 Biochemical Society.

AB - We describe the use of the semi-empirical molecular orbital method PM3 (parametric method 3) to study the electronic structure of iron-sulphur proteins. We first develop appropriate parameters to describe models of the redox site of rubredoxins, followed by some preliminary calculations of multinuclear iron systems of relevance to hydrogenases. © 2005 Biochemical Society.

KW - Density functional theory (DFT)

KW - Electron transfer

KW - Iron-only hydrogenase

KW - Iron-sulphur protein

KW - PM3

KW - Rubredoxin

U2 - 10.1042/BST0330020

DO - 10.1042/BST0330020

M3 - Article

SN - 1470-8752

VL - 33

SP - 20

EP - 21

JO - Biochemical Society Transactions

JF - Biochemical Society Transactions

IS - 1

ER -

A semi-empirical molecular orbital scheme to study electron transfer in iron-sulphur proteins

Abstract

Keywords

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