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On the relation of protein dynamics and exciton relaxation in pigment–protein complexes: An estimation of the spectral density and a theory for the calculation of optical spectra

Renger, Thomas and Marcus, R. A. (2002) On the relation of protein dynamics and exciton relaxation in pigment–protein complexes: An estimation of the spectral density and a theory for the calculation of optical spectra. Journal of Chemical Physics, 116 (22). pp. 9997-10019. ISSN 0021-9606. doi:10.1063/1.1470200. https://resolver.caltech.edu/CaltechAUTHORS:RENjcp02

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Abstract

A theory for calculating time– and frequency–domain optical spectra of pigment–protein complexes is presented using a density matrix approach. Non-Markovian effects in the exciton–vibrational coupling are included. A correlation function is deduced from the simulation of 1.6 K fluorescence line narrowing spectra of a monomer pigment–protein complex (B777), and then used to calculate fluorescence line narrowing spectra of a dimer complex (B820). A vibrational sideband of an excitonic transition is obtained, a distinct non-Markovian feature, and agrees well with experiment on B820 complexes. The theory and the above correlation function are used elsewhere to make predictions and compare with data on time–domain pump–probe spectra and frequency–domain linear absorption, circular dichroism and fluorescence spectra of Photosystem II reaction centers.


Item Type:Article
Related URLs:
URLURL TypeDescription
https://doi.org/10.1063/1.1470200DOIUNSPECIFIED
ORCID:
AuthorORCID
Marcus, R. A.0000-0001-6547-1469
Additional Information:©2002 American Institute of Physics. (Received 15 November 2001; accepted 25 February 2002) It is a pleasure to acknowledge support of a Lynen Research Fellowship from the Alexander von Humboldt Foundation to one of us (T.R.). The support of the National Science Foundation and the Office of Naval Research is also appreciated. We thank Dr. habil. V. May for stimulating discussions and we thank Professor S. Mukamel for many insightful comments.
Subject Keywords:proteins; molecular biophysics; fluorescence; matrix algebra; spectral line narrowing
Issue or Number:22
DOI:10.1063/1.1470200
Record Number:CaltechAUTHORS:RENjcp02
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:RENjcp02
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:2139
Collection:CaltechAUTHORS
Deposited By: Archive Administrator
Deposited On:11 Mar 2006
Last Modified:08 Nov 2021 19:45

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