ArticleThe journal of physical chemistry. B2011
From atomistic modeling to excitation transfer and two-dimensional spectra of the FMO light-harvesting complex.
Article in The journal of physical chemistry. B, 2011. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 31 papers.
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31 citing papers in PubMed, 222 citations in OpenAlex.
- Minimization of Disorder as a Key Design Principle for Natural Sizes of Light Harvesting 2 Complexes.The journal of physical chemistry letters · 2026Article
- Dissipation Pathways in a Photosynthetic Complex.The journal of physical chemistry letters · 2025Article
- Coarse-Grained Approach to Simulate Signatures of Excitation Energy Transfer in Two-Dimensional Electronic Spectroscopy of Large Molecular Systems.Journal of chemical theory and computation · 2024Article
- Unraveling quantum coherences mediating primary charge transfer processes in photosystem II reaction center.Science advances · 2024Article
- Quantum Entanglement and State-Transference in Fenna-Matthews-Olson Complexes: A Post-Experimental Simulation Analysis in the Computational Biology Domain.International journal of molecular sciences · 2023Article
- Recent progress in atomistic modeling of light-harvesting complexes: a mini review.Photosynthesis research · 2023Review
- Thermal site energy fluctuations in photosystem I: new insights from MD/QM/MM calculations.Chemical science · 2023Article
- Explaining the Efficiency of Photosynthesis: Quantum Uncertainty or Classical Vibrations?The journal of physical chemistry letters · 2022Article
- Multiscale modeling of molecular structure and optical properties of complex supramolecular aggregates.Chemical science · 2020Article
- Molecular dynamics simulations in photosynthesis.Photosynthesis research · 2020Review
- Effect of disorder and polarization sequences on two-dimensional spectra of light-harvesting complexes.Photosynthesis research · 2020Article
- Local-Field Corrections as a Regularization Method for the Spin-Boson Model.Scientific reports · 2019Article
- Identification and characterization of diverse coherences in the Fenna-Matthews-Olson complex.Nature chemistry · 2018Article
- Simple Quantum Dynamics with Thermalization.The journal of physical chemistry. A · 2018Article
- Absence of Selection for Quantum Coherence in the Fenna-Matthews-Olson Complex: A Combined Evolutionary and Excitonic Study.ACS central science · 2017Article
- Spatio-Temporal Steering for Testing Nonclassical Correlations in Quantum Networks.Scientific reports · 2017Article
- Coarse-grained representation of the quasi adiabatic propagator path integral for the treatment of non-Markovian long-time bath memory.The Journal of chemical physics · 2017Article
- Plasmonic bio-sensing for the Fenna-Matthews-Olson complex.Scientific reports · 2017Article
- Nonlinear network model analysis of vibrational energy transfer and localisation in the Fenna-Matthews-Olson complex.Scientific reports · 2016Article
- Fluorescence-excitation and Emission Spectroscopy on Single FMO Complexes.Scientific reports · 2016Article
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Authors and funding
8 authors at 3 institutions in 3 countries.
Funding
Abstract
The experimental observation of long-lived quantum coherences in the Fenna-Matthews-Olson (FMO) light-harvesting complex at low temperatures has challenged general intuition in the field of complex molecular systems and provoked considerable theoretical effort in search of explanations. Here we report on room-temperature calculations of the excited-state dynamics in FMO using a combination of molecular dynamics simulations and electronic structure calculations. Thus we obtain trajectories for the Hamiltonian of this system which contains time-dependent vertical excitation energies of the individual bacteriochlorophyll molecules and their mutual electronic couplings. The distribution of energies and couplings is analyzed together with possible spatial correlations. It is found that in contrast to frequent assumptions the site energy distribution is non-Gaussian. In a subsequent step, averaged wave packet dynamics is used to determine the exciton dynamics in the system. Finally, with the time-dependent Hamiltonian, linear and two-dimensional spectra are determined. The thus-obtained linear absorption line shape agrees well with experimental observation and is largely determined by the non-Gaussian site energy distribution. The two-dimensional spectra are in line with what one would expect by extrapolation of the experimental observations at lower temperatures and indicate almost total loss of long-lived coherences.
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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.