Identification of Allosteric Effects in Proteins by Elastic Network Models.

Allostery is a fundamental regulatory mechanism in the majority of biological processes of molecular machines. Allostery is well-known as a dynamic-driven process, and thus, the molecular mechanism of allosteric signal transmission needs to be established. Elastic network models (ENMs) provide efficient methods for investigating the intrinsic dynamics and allosteric communication pathways in proteins. In this chapter, two ENM methods including Gaussian network model (GNM) coupled with Markovian stochastic model, as well as the anisotropic network model (ANM), were introduced to identify allosteric effects in hemoglobins. Techniques on model parameters, scripting and calculation, analysis, and visualization are shown step by step.