Reconstruction of the spectral properties of a biomolecule under electromagnetic exposure by means of molecular simulation

Abstract

In this paper the authors develop a model to describe the interaction between an electromagnetic field and a biological microstructure (protoporphyrin M). The authors suppose that the energy transferred from the field to the molecule induces a change in the molecule's normal frequencies of vibration. They use a molecular dynamic simulation package to calculate the new vibrational frequencies when the field is applied. They use these new calculated frequencies as an input for a model that, considering linear coupling between these modes and an electronic transition, allows the authors to calculate the absorption spectrum in the Soret band.