2025/06/18 by Michael A. Sauer, Souvik Mondal, Sauer, Michael A. +4
Biochemistry, Genetics and Molecular Biology · Environmental Science · Medicine · #Bacteriophages and microbial interactions #Computational Physics (physics.comp-ph) #FOS: Physical sciences #Glycosylation and Glycoproteins Research #Monoclonal and Polyclonal Antibodies Research #Statistical Mechanics (cond-mat.stat-mech)
paper · doi:10.48550/arxiv.2506.15109
openalex publication_date 2025/06/18 · openalex created_date 2025/10/19 · openalex updated_date 2026/07/28
At room temperature, low frequency vibrations at far-infrared frequencies are thermally excited (kB T > h ν) 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. However, FRESEAN mode analysis is based on velocity time correlations between all degrees of freedom, which creates computational challenges for large biomolecules. To facilitate future applications, we demonstrate here how coarse-graining of all-atom simulation trajectories can be combined with FRESEAN mode analysis to extract information on low-frequency vibrations at minimal computational cost.