PF2 fit: Polar Fast Fourier Matched Alignment of Atomistic Structures with 3D Electron Microscopy Maps
Fig 1
A typical control flow of the 3D EM map fitting algorithm developed in this work. The first step of a fitting procedure is the inital exhaustive search. Here one needs to define suitable scoring functions that are amenable for fast correlation computation via the chosen search scheme. Here, we are using FFT-based algorithms for the fast computation of non-uniform rigid-body correlations. The scoring functions may account for various structural aspects such as scattering potential or pockets in the molecular surface. The exhaustive search is followed by an information driven reranking scheme which among others might include the mutual information score or skeleton-secondary structure score. The final output of the procedure will be the best fit between the atomic structure and the 3D EM map.