Electronic transitions in the photosyntetic reaction center

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Project objective

This proposal is concerned with the characterization of electronic transitions in the Photosyntetic Reaction Center (RC). By means of combined Molecular Dynamics (MD) and spin-boson approach we plan to compute the band profile for the electron transfer relevant electronic transitions of the pigments in the RC. For a few eletronic states we shall use classical MD to compute the energy gap functions, using available semiempirical and/or ab initio model for the excited and ground states. In the framework of the simple spin-boson model, the MD computed energy gap function can be straightforwardly related to the electronic spectrum. Simulations will be carrid out using the untruncated Coulomb potential. A similar task can now be feasibly undertaken using the novel multiple time step algorithms. The use of the 'exact' Coulomb potential represents a major step forward in the simulation of biological systems. We will investigate the effect of the environment (protein units, solvents and neighboring chromophores) on the energy gap functions (and thus on the electronic band profile). In thiS fashion we hope to gain insights, at the atomistic level in the mechanism which drives electron transfer in the photosyntetic RC.

Original text from CORDIS.

Participants

• ECOLE NORMALE SUPERIEURE DE LYON · LYONCoordinatorFrance
• Not availableCity levelItaly

Links

• View on CORDIS