MAPPING ENERGY TRANSPORT NETWORKS IN PROTEINS

This chapter reviews the approaches for locating energy transport networks in proteins computationally. It presents the background to energy and thermal transport in both condensed phase and macromolecules. The chapter discusses the approaches and illustrates the application of the computational methods for locating energy transport networks and simulating energy dynamics in proteins with several examples. It addresses the difference between energy transport in a generic condensed phase material and that in a folded polymer such as a protein. The chapter focuses on local energy transport coefficients, such as local energy conductivities and diffusivities, and how these local transport properties connect into a network that mediates energy dynamics in the protein. It also discusses the communication maps that are calculated in the harmonic approximation, but they easily provide a global mapping of the energy transport network of the protein.