Protein dynamic communities from elastic network models align closely to the communities defined by molecular dynamics.

ABSTRACT: Dynamic communities in proteins comprise the cohesive structural units that individually exhibit rigid body motions. These can correspond to structural domains, but are usually smaller parts that move with respect to one another in a protein's internal motions, key to its functional dynamics. Previous studies emphasized their importance to understand the nature of ligand-induced allosteric regulation. These studies reported that mutations to key community residues can hinder transmission of allosteric signals among the communities. Usually molecular dynamic (MD) simulations (~ 100 ns or longer) have been used to identify the communities-a demanding task for larger proteins. In the present study, we propose that dynamic communities obtained from MD simulations can also be obtained alternati

SUBMITTER: Mishra SK 

PROVIDER: S-EPMC6010283 | biostudies-literature | 2018

REPOSITORIES: biostudies-literature