Extracting the Dynamic Motion of Proteins Using Normal Mode Analysis

Abstract

Normal mode analysis (NMA) is a technique for describing the conformational states accessible to a protein in a minimum energy conformation. NMA gives results similar to those produced by principal components analysis of a molecular dynamics simulation, but with only a fraction of the computational effort. Here, we provide a brief overview of the theory and describe three methods for carrying out NMA, including the use of one of the on-line services, the use of off-line software for calculating the projection of the modes calculated from one conformation onto another, and an all-atom NMA calculated using GROMACS. For all three methods, we will use the E1·2Ca²⁺ form of the Ca²⁺-ATPase as a concrete example.

Keywords: Computational chemistry; Conformational analysis; Elastic network model; Molecular dynamics; Normal mode analysis.