Frequency-resolved communication maps for proteins and other nanoscale materials

Abstract

Proteins exhibit highly anisotropic flow of energy. There is presently much interest in locating channels that enable signaling between distant sites, possibly playing a role in protein function such as allostery. We present an approach for computing frequency-resolved local energy diffusivities, which provide a map of communication between protein residues as a function of the vibrational frequencies of the modes that carry energy between them. A network of vibrational energy transport channels can then be identified at select frequencies. Over most frequency ranges the communication maps vary widely with vibrational frequency, as we illustrate for the protein myoglobin. We expect the approach presented here to be useful in mapping frequency-sensitive signaling in a variety of materials on the nanoscale.