Normal modes and phase transition of the protein chain based on the Hamiltonian formalism

Abstract

We use the torsional angles of the protein chain as generalized coordinates in the canonical formalism, derive canonical equations of motion, and investigate the coordinate dependence of the kinetic energy expressed in terms of the canonical momenta. We use the formalism to compute the normal-frequency distributions of the α helix and the β sheet, under the assumption that they are stabilized purely through hydrogen bonding. In addition, we obtain the free-energy relations of the α helix, the β sheet, and the random coil of a 15-residue polyalanine. Interestingly, our results predict a phase transition from an α helix to a β sheet at a critical temperature.