A QM/MM study of the nature of the entatic state in plastocyanin

Hurd, Catherine A. and Besley, Nicholas A. and Robinson, David (2016) A QM/MM study of the nature of the entatic state in plastocyanin. Journal of Computational Chemistry . ISSN 1096-987X

[img]
Preview
PDF - Requires a PDF viewer such as GSview, Xpdf or Adobe Acrobat Reader
Available under Licence Creative Commons Attribution.
Download (440kB) | Preview

Abstract

Plastocyanin is a copper containing protein that is involved in the electron transfer process in photosynthetic organisms. The active site of plastocyanin is described as an entatic state whereby its structure represents a compromise between the structures favored by the oxidized and reduced forms. In this study the nature of the entatic state is investigated through density functional theory based hybrid quantum mechanics/molecular mechanics (QM/MM) molecular dynamics simulations. The strain energy is computed to be 12.8 kcal/mol and 14.5 kcal/mol for the oxidized and reduced forms of the protein, indicating that the active site has an intermediate structure. It is shown that the energy gap between the oxidized and reduced forms varies significantly with the fluctuations in the structure of the active site at room temperature. An accurate determination of the reorganization energy requires averaging over conformation and a large region of the protein around the active site to be treated at the quantum mechanical level.

Item Type: Article
Keywords: QM/MM, Electron transfer, Plastocyanin
Schools/Departments: University of Nottingham, UK > Faculty of Science > School of Chemistry
Identification Number: https://doi.org/10.1002/jcc.24666
Depositing User: Besley, Nick
Date Deposited: 30 Nov 2016 11:07
Last Modified: 02 Dec 2016 11:15
URI: http://eprints.nottingham.ac.uk/id/eprint/38564

Actions (Archive Staff Only)

Edit View Edit View