Natural and magnetic circular dichroism spectra of nucleosides: effect of the dynamics and environment.

ABSTRACT: Chiroptical spectroscopic methods are excellent tools to study structure and interactions of biomolecules. However, their sensitivity to different structural aspects varies. To understand the dependence of absorption, electronic and magnetic circular dichroism (ECD, MCD) intensities on the structure, dynamics and environment, we measured and simulated spectra of nucleosides and other nucleic acid model components. The conformation space was explored by molecular dynamics (MD), the electronic spectra were generated using time dependent density functional theory (TDDFT). The sum over state (SOS) method was employed for MCD. The results show that accounting for the dynamics is crucial for reproduction of the experiment. While unpolarized absorption spectroscopy is relatively indifferent, ECD

SUBMITTER: Kaminsky J 

PROVIDER: S-EPMC8695171 | biostudies-literature | 2021 Feb

REPOSITORIES: biostudies-literature