Hannover 2013 – wissenschaftliches Programm
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MO: Fachverband Molekülphysik
MO 19: Poster 2: Biomolecules, Cold Molecules, Experimental Techniques, Various Topics
MO 19.18: Poster
Mittwoch, 20. März 2013, 16:00–18:30, Empore Lichthof
Atomistic modeling of FMO light-harvesting complex in different envirnments — •Mortaza Aghtar1, Carsten Olbrich1, Johan Strümpfer2, Klaus Schulten2, and Ulrich Kleinekathöfer1 — 1Jacobs University Bremen, Germany — 2University of Illinois at Urbana-Champaign, USA
Experimental observations of long-lived quantum coherences in the Fenna-Matthews-Olson (FMO) light-harvesting complex at different temperatures have led to considerable effort trying to explain this phenomenon. Based on a QM/MM method [1,2], we performed simulations of the FMO complex in a glycerol-water mixture at 300 K as well as 77 K [3], matching the conditions of earlier 2D spectroscopic experiments by Engel et al. In this method, in order to calculate vertical excitation energies of the individual bacteriochlorophylls, the quantum calculations are performed along a molecular dynamics trajectory. The calculations yielded spectral densities of each individual pigment of FMO. This allows us to compare simulations using different environments with the experimental results.
[1] C. Olbrich, Th. la Cour Jansen, J. Liebers, M. Aghtar, J. Strümpfer, K. Schulten, J. Knoester, and U. Kleinekathöfer, J. Phys. Chem. B 115, 8609-8621 (2011).
C. Olbrich, J. Strümpfer, K. Schulten, and U. Kleinekathöfer, J. Phys. Chem. Lett. 2, 1771-1776 (2011).
M. Aghtar, J. Strümpfer, C. Olbrich, K. Schulten, and U. Kleinekathöfer, The FMO Complex in a Glycerol-Water Mixture (submitted).