Computation of Förster Resonance Energy Transfer in Lipid Bilayer Membranes

Calculations of Förster
Resonance Energy Transfer (FRET)
often neglect the influence of different chromophore orientations
or changes in the spectral overlap. In this work, we present two computational
approaches to estimate the energy transfer rate between chromophores
embedded in lipid bilayer membranes. In the first approach, we assess
the transition dipole moments and the spectral overlap by means of
quantum chemical calculations in implicit solvation, and we investigate
the alignment and distance between the chromophores in classical molecular
dynamics simulations. In the second, all properties are evaluated
integrally with hybrid quantum mechanical/molecular mechanics (QM/MM)
calculations. Both approaches come with advantages and drawbacks,
and despite the fact that they do not agree quantitatively, they provide
complementary insights on the different factors that influence the
FRET rate. We hope that these models can be used as a basis to optimize
energy transfers in nonisotropic media.