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Fenna-Mathews-Olson complexes participate in the photosynthetic process of Sulfur Green Bacteria. These biological subsystems exhibit quantum features which possibly are responsible for their high efficiency; the latter may comprise multipartite entanglement and the apparent tunnelling of the initial quantum state. At first, to study these aspects, a multidisciplinary approach including experimental biology, spectroscopy, physics, and math modelling is required. Then, a global computer modelling analysis is achieved in the computational biology domain. The current work implements the Hierarchical Equations of Motion to numerically solve the open quantum system problem regarding this complex. The time-evolved states obtained with this method are then analysed under several measures of entanglement, some of them already proposed in the literature. However, for the first time, the maximum overlap with respect to the closest separable state is employed. This authentic multipartite entanglement measure provides information on the correlations, not only based on the system bipartitions as in the usual analysis. Our study has led us to note a different view of FMO multipartite entanglement as tiny contributions to the global entanglement suggested by other more basic measurements. Additionally, in another related trend, the initial state, considered as a Förster Resonance Energy Transfer, is tracked using a novel approach, considering how it could be followed under the fidelity measure on all possible permutations of the FMO subsystems through its dynamical evolution by observing the tunnelling in the most probable locations. Both analyses demanded significant computational work, making for a clear example of the complexity required in computational biology.

international journal of molecular sciences

Quantum Entanglement and State-Transference in Fenna–Matthews–Olson Complexes: A Post-Experimental Simulation Analysis in the Computational Biology Domain