TY - JOUR
T1 - AIM
T2 - A Mapping Program for Infrared Spectroscopy of Proteins
AU - Adrichem, Kim E. van
AU - Jansen, Thomas L. C.
PY - 2022/4/7
Y1 - 2022/4/7
N2 - 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.
AB - 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.
UR - https://app.dimensions.ai/details/publication/pub.1146954028
U2 - 10.1021/acs.jctc.2c00113
DO - 10.1021/acs.jctc.2c00113
M3 - Article
SN - 1549-9618
VL - 18
SP - 3089
EP - 3098
JO - Journal of Chemical Theory and Computation
JF - Journal of Chemical Theory and Computation
IS - 5
ER -