Coarse-graining protein structures into their dynamic communities with DCI, a dynamic community identifier.

ABSTRACT:

Summary

A new dynamic community identifier (DCI) is presented that relies upon protein residue dynamic cross-correlations generated by Gaussian elastic network models to identify those residue clusters exhibiting motions within a protein. A number of examples of communities are shown for diverse proteins, including GPCRs. It is a tool that can immediately simplify and clarify the most essential functional moving parts of any given protein. Proteins usually can be subdivided into groups of residues that move as communities. These are usually densely packed local sub-structures, but in some cases can be physically distant residues identified to be within the same community. The set of these communities for each protein are the moving parts. The ways in which these are organized overa

SUBMITTER: Kumar A 

PROVIDER: S-EPMC9113273 | biostudies-literature | 2022 May

REPOSITORIES: biostudies-literature