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ARTICLE

Component spectroscopic properties of light-harvesting complexes with DFT calculations

SHYAM BADU¹, SANJAY PRABHAKAR^1,2, RODERICK MELNIK^1,3,*

1 MS2Discovery Interdisciplinary Research Institute, M2Net Lab, Wilfrid Laurier University, Waterloo, ON N3L 3V6, Canada
2 Department of Natural Science, Gordon State College, Barnesville, GA 30204, USA
3 BCAM–Basque Center for Applied Mathematics, Bilbao, E-48009, Spain

* Address correspondence to: Roderick Melnik,

(This article belongs to the Special Issue: )

BIOCELL 2020, 44(3), 279-291. https://doi.org/10.32604/biocell.2020.010916

Received 07 April 2020; Accepted 17 June 2020; Issue published 22 September 2020

Abstract

Photosynthesis is a fundamental process in biosciences and biotechnology that influences profoundly the research in other disciplines. In this paper, we focus on the characterization of fundamental components, present in pigment-protein complexes, in terms of their spectroscopic properties such as infrared spectra, nuclear magnetic resonance, as well as nuclear quadrupole resonance, which are of critical importance for many applications. Such components include chlorophylls and bacteriochlorophylls. Based on the density functional theory method, we calculate the main spectroscopic characteristics of these components for the Fenna-Matthews-Olson light-harvesting complex, analyze them and compare them with available experimental results. Future outlook is discussed in the context of current and potential applications of the presented results.

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