Modeling Infrared Spectroscopy of Nucleic Acids: Integrating Vibrational Non-Condon Effects with Machine Learning Schemes.

ABSTRACT: Vibrational non-Condon effects, which describe how molecular vibrational transitions are influenced by a system's rotational and translational degrees of freedom, are often overlooked in spectroscopy studies of biological macromolecules. In this work, we explore these effects in the modeling of infrared (IR) spectra for nucleic acids in the 1600-1800 cm^-1 region. Through electronic structure calculations, we reveal that the transition dipole moments of the C═O and C═C stretching modes in nucleobases are highly sensitive to solvation, hydrogen bonding, and base stacking conditions. To incorporate vibrational non-Condon effects into spectroscopy modeling, we use local electric fields on chromophore atoms as collective coordinates and leverage experimental IR spectra of oligonucleo

SUBMITTER: Qian C 

PROVIDER: S-EPMC12013862 | biostudies-literature | 2024 Nov

REPOSITORIES: biostudies-literature