ИСТИНА

The interaction of molecules with light is central to vital activity of living organisms and human beings. Photosynthesis, vision in vertebrates, solar energy harvesting and conversion, and light sensing are remarkably efficient processes, and much focus has been on elucidating the role played by the protein environment in their primary events which occur on a timescale down to sub-picoseconds. Our PRACE project deals with computationally demanding simulations of excited-state evolution of photoactive proteins and their light-absorbing molecular units using highly-correlated multi-reference methods of quantum chemistry and their efficient parallel implementation. Such large-scale calculations combined with a high accuracy have been enabled through the PRACE infrastructure and the highly-tuned and optimized design of the Firefly package. The results include highly accurate predictions of photoabsorption spectral shapes of the bare chromophores and of the photoactive proteins, structures of the minimum energy conical intersections and topographies around them, and excited-state lifetimes. The ultimate outcome of our research venture will be a computer-aided design of photoactive proteins with an optimal photo-response.