Environmental induced spectral broadening and excited state relaxation is due to the fluctuations of the environment surrounding a chromophore that directly affect the chromophore’s ground and excited state energy fluctuations. For chromophores in both solvent and protein environments, I will discuss our recent work, where we account for these effects directly through molecular dynamics simulations and compare ground and excited state energy fluctuations for both a molecular mechanical (MM) and quantum mechanical (QM) treatment of the environment for linear absorption, emission, and two-dimensional electronic spectroscopy simulations. Using atomistic molecular dynamics, we disentangle the MM and QM effects of hydrogen bonding, solvent at the interface of the chromophore pi system, and long-range polarization to energy shifts, spectral broadening, and excited state relaxation.

MM and QM Models for the environment: How do they affect spectral broadening and excited state relaxation?

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