AIM: A Mapping Program for Infrared Spectroscopy of Proteins

Here, we present
a new analysis program, AIM, that allows extracting
the vibrational amide-I Hamiltonian using molecular dynamics trajectories
for protein infrared spectroscopy modeling. The constructed Hamiltonians
can be used as input for spectral calculations allowing the calculation
of infrared absorption spectra, vibrational circular dichroism, and
two-dimensional infrared spectra. These spectroscopies allow the study
of the structure and dynamics of proteins. We will explain the essence
of how AIM works and give examples of the information and spectra
that can be obtained with the program using the Trypsin Inhibitor
as an example. AIM is freely available from GitHub, and the package
contains a demonstration allowing easy introduction to the use of
the program.