PMID: 11909121Mar 23, 2002Paper

Excitons in a photosynthetic light-harvesting system: a combined molecular dynamics, quantum chemistry, and polaron model study

Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics
Ana DamjanovićKlaus Schulten

Abstract

The dynamics of pigment-pigment and pigment-protein interactions in light-harvesting complexes is studied with an approach that combines molecular dynamics simulations with quantum chemistry calculations and a polaron model analysis. The molecular dynamics simulation of light-harvesting (LH) complexes was performed on an 87 055 atom system comprised of a LH-II complex of Rhodospirillum molischianum embedded in a lipid bilayer and surrounded with appropriate water layers. For each of the 16 B850 bacteriochlorophylls (BChls), we performed 400 ab initio quantum chemistry calculations on geometries that emerged from the molecular dynamical simulations, determining the fluctuations of pigment excitation energies as a function of time. From the results of these calculations we construct a time-dependent Hamiltonian of the B850 exciton system from which we determine within linear response theory the absorption spectrum. Finally, a polaron model is introduced to describe both the excitonic and coupled phonon degrees of freedom by quantum mechanics. The exciton-phonon coupling that enters into the polaron model, and the corresponding phonon spectral function, are derived from the molecular dynamics and quantum chemistry simulations. The...Continue Reading

References

Jan 1, 1991·Annual Review of Biophysics and Biophysical Chemistry·M M Teeter
Jan 1, 1987·Biochimica Et Biophysica Acta·R J Cogdell, H A Frank
Jan 1, 1993·Annual Review of Biophysics and Biomolecular Structure·V Daggett, M Levitt
Oct 1, 1993·Proceedings of the National Academy of Sciences of the United States of America·P J Steinbach, B R Brooks
Feb 1, 1996·Journal of Molecular Graphics·W HumphreyK Schulten
Mar 1, 1996·Photochemistry and Photobiology·H A Frank, R J Cogdell
May 30, 1998·Proceedings of the National Academy of Sciences of the United States of America·X HuK Schulten
Oct 18, 2005·Photosynthesis Research·T RitzY Koyama
Apr 30, 1998·The Journal of Physical Chemistry. B·A D MacKerellM Karplus

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Citations

Apr 30, 2008·Photosynthesis Research·Serguei Vassiliev, Doug Bruce
Aug 5, 2009·Photosynthesis Research·Thomas Renger
Aug 1, 2009·Photosynthesis Research·Francesco Buda
Aug 8, 2013·Photosynthesis Research·Thomas RengerFrank Müh
Apr 30, 2003·Biophysical Journal·Riccardo SpeziaAndrea Amadei
Dec 15, 2010·The Journal of Physical Chemistry. B·Carsten OlbrichUlrich Kleinekathöfer
Jun 4, 2011·The Journal of Physical Chemistry. B·Carsten OlbrichUlrich Kleinekathöfer
Jul 5, 2012·The Journal of Chemical Physics·Jun YeJianshu Cao
Sep 4, 2012·The Journal of Chemical Physics·Yang ZhaoJun Ye
Dec 17, 2009·The Journal of Chemical Physics·Johan Strümpfer, Klaus Schulten
Dec 20, 2012·The Journal of Chemical Physics·Stéphanie ValleauAlán Aspuru-Guzik
Jun 11, 2009·The Journal of Chemical Physics·Hiroyuki Tamura
Jan 26, 2011·The Journal of Chemical Physics·Jan RodenAlexander Eisfeld
Jun 16, 2012·The Journal of Chemical Physics·Mortaza AghtarUlrich Kleinekathöfer
Sep 21, 2013·The Journal of Chemical Physics·Thanh Duc HuynhYang Zhao
Mar 10, 2011·The Journal of Chemical Physics·Johan Strümpfer, Klaus Schulten
Jul 19, 2013·The Journal of Chemical Physics·Shane M ParkerToru Shiozaki
Nov 12, 2013·The Journal of Chemical Physics·Pablo García-FernándezAndreas Dreuw
Jul 6, 2014·The Journal of Chemical Physics·Takatoshi FujitaAlán Aspuru-Guzik
Sep 10, 2014·The Journal of Chemical Physics·Gerhard Ritschel, Alexander Eisfeld
Oct 3, 2014·The Journal of Chemical Physics·Kewei SunYang Zhao
Aug 27, 2015·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Lipeng ChenYang Zhao
Mar 10, 2016·Chemical Reviews·Carles Curutchet, Benedetta Mennucci
Mar 8, 2016·The Journal of Physical Chemistry Letters·Maria Ilaria MallusUlrich Kleinekathöfer
Jul 3, 2007·Biophysical Journal·Ana DamjanovićBertrand García-Moreno E
Jul 27, 2010·Biophysical Journal·Melih SenerKlaus Schulten
Jul 5, 2005·Biophysical Journal·Melih K SenerKlaus Schulten
Oct 3, 2006·Current Opinion in Plant Biology·Uwe Rascher, Ladislav Nedbal
Jul 15, 2015·The Journal of Physical Chemistry. B·Suryanarayanan ChandrasekaranUlrich Kleinekathöfer
Apr 2, 2015·Journal of Molecular Graphics & Modelling·Federico GuerraAna-Nicoleta Bondar

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