An Ab Initio description of the excitonic properties of LH2 and their temperature dependence

Cupellini, L., Jurinovich, S., Campetella, M., Caprasecca, S., Guido, C. A., Kelly, S. M. , Gardiner, A. T., Cogdell, R. and Mennucci, B. (2016) An Ab Initio description of the excitonic properties of LH2 and their temperature dependence. Journal of Physical Chemistry B, 120(44), pp. 11348-11359. (doi:10.1021/acs.jpcb.6b06585) (PMID:27791372)

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Abstract

The spectroscopic properties of light-harvesting (LH) antennae in photosyntehtic organisms represent a fingerprint that is unique for each specific pigment–protein complex. Because of that, spectroscopic observations are generally combined with structural data from X-ray crystallography to obtain an indirect representation of the excitonic properties of the system. Here, an alternative strategy is presented which goes beyond this empirical approach and introduces an ab initio computational description of both structural and electronic properties and their dependence on the temperature. The strategy is applied to the peripheral light-harvesting antenna complex (LH2) present in purple bacteria. By comparing this model with the one based on the crystal structure, a detailed, molecular level explanation of the absorption and circular dichroism (CD) spectra and their temperature dependence is achieved. The agreement obtained with the experiments at both low and room temperature lays the groundwork for an atomistic understanding of the excitation dynamics in the LH2 system.

Item Type:Articles
Status:Published
Refereed:Yes
Glasgow Author(s) Enlighten ID:Cogdell, Professor Richard and Gardiner, Dr Alastair and Kelly, Dr Sharon
Authors: Cupellini, L., Jurinovich, S., Campetella, M., Caprasecca, S., Guido, C. A., Kelly, S. M., Gardiner, A. T., Cogdell, R., and Mennucci, B.
College/School:College of Medical Veterinary and Life Sciences > Institute of Molecular Cell and Systems Biology
Journal Name:Journal of Physical Chemistry B
Publisher:American Chemical Society
ISSN:1520-6106
ISSN (Online):1520-5207
Published Online:19 October 2016

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