Frequency-Selective Anharmonic Mode Analysis of Thermally Excited Vibrations in Proteins.

ABSTRACT: Low-frequency molecular vibrations at far-infrared frequencies are thermally excited at room temperature. As a consequence, thermal fluctuations are not limited to the immediate vicinity of local minima on the potential energy surface, and anharmonic properties cannot be ignored. The latter is particularly relevant in molecules with multiple conformations, such as proteins and other biomolecules. However, existing theoretical and computational frameworks for the analysis of molecular vibrations have so far been limited by harmonic or quasi-harmonic approximations, which are ill-suited to describe anharmonic low-frequency vibrations. Here, we introduce a fully anharmonic analysis of molecular vibrations based on a time correlation formalism that eliminates the need for harmonic or quasi-har

SUBMITTER: Sauer MA 

PROVIDER: S-EPMC10624555 | biostudies-literature | 2023 Aug

REPOSITORIES: biostudies-literature