High-Throughput Computation of Anharmonic Low-Frequency Protein Vibrations.

ABSTRACT: At room temperature, low frequency vibrations at far-infrared frequencies are thermally excited (k_BT > hν) and not restricted to harmonic fluctuations around a single potential energy minimum. For folded proteins, these intrinsically anharmonic vibrations can contain information on slow conformational transitions. Recently, we have developed FREquency-SElective ANharmonic (FRESEAN) mode analysis, a method based on time correlation functions that isolates low-frequency vibrational motions from molecular dynamics simulation trajectories without relying on harmonic approximations. We recently showed that low-frequency vibrations obtained from FRESEAN mode analysis are effective collective variables in enhanced sampling simulations of conformational ensembles. H

SUBMITTER: Sauer MA 

PROVIDER: S-EPMC12574307 | biostudies-literature | 2025 Oct

REPOSITORIES: biostudies-literature