Exploring residue component contributions to dynamical network models of allostery.

ABSTRACT: Allosteric regulation in biological systems is of considerable interest given the vast number of proteins that exhibit such behavior. Network models obtained from molecular dynamics simulations have been shown to be powerful tools for the analysis of allostery. In this work, different coarse-grain residue representations (nodes) are used together with a dynamical network model to investigate models of allosteric regulation. This model assumes that allosteric signals are dependent on positional correlations of protein substituents, as determined through molecular dynamics simulations, and uses correlated motion to generate a signaling weight between two given nodes. We examine four types of network models using different node representations in Cartesian coordinates: the (i) residue alpha-c

SUBMITTER: Vanwart AT 

PROVIDER: S-EPMC3489502 | biostudies-literature | 2012 Aug

REPOSITORIES: biostudies-literature