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Title: Simulated two-dimensional electronic spectroscopy of the eight-bacteriochlorophyll FMO complex

The Fenna-Matthews-Olson (FMO) protein-pigment complex acts as a molecular wire conducting energy between the outer antenna system and the reaction center; it is an important photosynthetic system to study the transfer of excitonic energy. Recent crystallographic studies report the existence of an additional (eighth) bacteriochlorophyll a (BChl a) in some of the FMO monomers. To understand the functionality of this eighth BChl, we simulated the two-dimensional electronic spectra of both the 7-site (apo form) and the 8-site (holo form) variant of the FMO complex from green sulfur bacteria, Prosthecochloris aestuarii. By comparing the spectrum, it was found that the eighth BChl can affect two different excitonic energy transfer pathways: (1) it is directly involved in the first apo form pathway (6 → 3 → 1) by passing the excitonic energy to exciton 6; and (2) it facilitates an increase in the excitonic wave function overlap between excitons 4 and 5 in the second pathway (7 → 4,5 → 2 → 1) and thus increases the possible downward sampling routes across the BChls.
Authors:
 [1] ;  [1] ;  [2]
  1. Department of Chemistry and Birck Nanotechnology Center, Purdue University, West Lafayette, Indiana 47907 (United States)
  2. (Qatar)
Publication Date:
OSTI Identifier:
22413323
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 141; Journal Issue: 23; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ANTENNAS; BACTERIA; CRYSTALLOGRAPHY; ENERGY TRANSFER; EXCITONS; MONOMERS; PROTEINS; SIMULATION; SPECTRA; SPECTROSCOPY; SULFUR; TWO-DIMENSIONAL CALCULATIONS; TWO-DIMENSIONAL SYSTEMS; WAVE FUNCTIONS