3D Modeling of Molecular Electron Density Maps Using Nonuniform Fast Fourier Transform

Abstract

Fast and accurate 3D modeling of molecules is crucial for developing new analysis and validation methods in Cryo-Electron Microscopy as spatial resolution progresses. Using the Non-uniform fast Fourier transform (NUFFT), we develop a computational framework to rapidly simulate the electron density map of any given molecule. The accuracy of our simulation also enables us to investigate the spectral properties of molecular 3D electron density maps to greater details. Specifically, we examine low frequencies and high frequencies using Guinier Law and the Wilson Statistics model respectively.