Simulation of two-dimensional infrared Raman spectroscopy with application to proteins

Carleen D.N. Van Hengel, Kim E. Van Adrichem, Thomas L.C. Jansen*

*Bijbehorende auteur voor dit werk

OnderzoeksoutputAcademicpeer review

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Two-dimensional infrared Raman spectroscopy is a powerful technique for studying the structure and interaction in molecular and biological systems. Here, we present a new implementation of the simulation of the two-dimensional infrared Raman signals. The implementation builds on the numerical integration of the Schrödinger equation approach. It combines the prediction of dynamics from molecular dynamics with a map-based approach for obtaining Hamiltonian trajectories and response function calculations. The new implementation is tested on the amide-I region for two proteins, where one is dominated by α-helices and the other by β-sheets. We find that the predicted spectra agree well with experimental observations. We further find that the two-dimensional infrared Raman spectra at least of the studied proteins are much less sensitive to the laser polarization used compared to conventional two-dimensional infrared experiments. The present implementation and findings pave the way for future applications for the interpretation of two-dimensional infrared Raman spectra.

Originele taal-2English
Aantal pagina's8
TijdschriftJournal of Chemical Physics
Nummer van het tijdschrift6
StatusPublished - 14-feb.-2023

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