Linear and 2D IR spectroscopy has been widely used to dissect the structural and dynamical information of nucleic acids. These experiments often focus on the base carbonyl stretching region due to its sensitivity to hydrogen bonding patterns and the three-dimensional structures of nucleic acids. However, the experimental spectra usually have complex features, the interpretation of which are facilitated by theoretical modeling. In this work, we have developed theoretical frequency maps and coupling schemes that allow one to accurately and efficiently predict the vibrational spectra of the base carbonyl stretching region directly from molecular dynamics (MD) simulations based on the line shape theory. This modeling process is then applied to calculate the IR spectra of a series of nucleic acids in various solvents, which are in good agreement with the experiments. This modeling process is the first reported predicting the vibrational frequencies in the carbonyl stretching region of nucleic bases and can also be applied to a wide range of nucleic base derivatives containing the carbonyl groups.

Theoretical modeling of the vibrational spectra of nucleic bases

2019 Fall National Meeting

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.