Frequency-resolved communication maps for proteins and other nanoscale materials

摘要: 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 protein function such as allostery. We present an approach for computing frequency-resolved local energy diffusivities, which provide map communication residues the vibrational frequencies modes carry them. A network transport can then be identified at select frequencies. Over most frequency ranges maps vary widely with frequency, we illustrate myoglobin. expect presented here to useful mapping frequency-sensitive variety materials on nanoscale.