Application of the Time-Domain Multichromophoric Fluorescence Resonant Energy Transfer Method in the NISE Programme.

Abstract

We present the implementation of the time-domain multichromophoric fluorescence resonant energy transfer (TC-MCFRET) approach in the numerical integration of the Schrödinger equation (NISE) program. This method enables the efficient simulation of incoherent energy transfer between distinct segments within large and complex molecular systems, such as photosynthetic complexes. Our approach incorporates a segmentation protocol to divide these systems into manageable components and a modified thermal correction to ensure detailed balance. The implementation allows us to calculate the energy transfer rate in the NISE program systematically and easily. To validate our method, we applied it to a range of test cases, including parallel linear aggregates and biologically relevant systems like the B850 rings from LH2 and the Fenna-Matthews-Olson complex. Our results show excellent agreement with previous studies, demonstrating the accuracy and efficiency of our TD-MCFRET method. We anticipate that this approach will be widely applicable to the calculation of energy transfer rates in other large molecular systems and will pave the way for future simulations of multidimensional electronic spectra.