Dynamic correlations: exact and approximate methods for mutual information.

ABSTRACT:

Motivation

Proteins are dynamic entities that undergo conformational changes critical for their functions. Understanding the communication pathways and information transfer within proteins is crucial for elucidating allosteric interactions in their mechanisms. This study utilizes mutual information (MI) analysis to probe dynamic allostery. Using two cases, Ubiquitin and PLpro, we have evaluated the accuracy and limitations of different approximations including the exact anisotropic and isotropic models, multivariate Gaussian model, isotropic Gaussian model, and the Gaussian Network Model (GNM) in revealing allosteric interactions.

Results

Our findings emphasize the required trajectory length for capturing accurate mutual information profiles. Long molecular dynamics trajecto

SUBMITTER: Demirtas K 

PROVIDER: S-EPMC10898342 | biostudies-literature | 2024 Feb

REPOSITORIES: biostudies-literature