Structure-Based Statistical Mechanical Model Accounts for the Causality and Energetics of Allosteric Communication.

ABSTRACT: Allostery is one of the pervasive mechanisms through which proteins in living systems carry out enzymatic activity, cell signaling, and metabolism control. Effective modeling of the protein function regulation requires a synthesis of the thermodynamic and structural views of allostery. We present here a structure-based statistical mechanical model of allostery, allowing one to observe causality of communication between regulatory and functional sites, and to estimate per residue free energy changes. Based on the consideration of ligand free and ligand bound systems in the context of a harmonic model, corresponding sets of characteristic normal modes are obtained and used as inputs for an allosteric potential. This potential quantifies the mean work exerted on a residue due to the local mot

SUBMITTER: Guarnera E 

PROVIDER: S-EPMC4777440 | biostudies-literature | 2016 Mar

REPOSITORIES: biostudies-literature