Theory of the low frequency mechanical modes and Raman spectra of the M13bacteriophage capsid with atomic detail

Abstract

We present a theoretical study of the low frequency vibrational modes of the M13bacteriophage using a fully atomistic model. Using ideas from electronic structure theory,the few lowest vibrational modes of the M13 bacteriophage are determined using classicalharmonic analysis. The relative Raman intensity is estimated for each of themechanical modes using a bond polarizability model. Comparison of the atomicmechanical modes calculated here with modes derived from elastic continuumtheory shows that a much richer spectrum emerges from an atomistic picture.