The resonance energy transfer in nanoassemblies of CdSe/ZnS quantum dots and pyridyl-substituted free-base porphyrin molecules [1] is studied computationally from both electronic structure and dynamics prospective. Electron-hole pairs residing on quantum dot and porphyrin dye couple through dipole-dipole mechanism. The transition dipoles, orbital energies, and mutual distance between species are calculated by density functional simulation within PW91 functional and utilized for calculating dipole-dipole coupling. The interaction with electric field originating from dynamics of quantum dot and dye atoms provides irreversibility the dynamics and determines the direction of the exciton transfer - from the dot to the dye. The spectral density of bath is extracted from molecular dynamics of the species at ambient temperature and is included into relaxation coefficients of Redfield equation of motion for reduced density matrix of the dot-dye system. [1] Zenkevich, E. et al.; J. Phys. Chem. B 2005, 109, 8679.