Protein Boson Peak Originated from Hydration-Related Multiple Minima Energy Landscape

Abstract

The boson peak is a broad peak found in the low-frequency region of inelastic neutron and Raman scattering spectra in many glassy materials, including biopolymers below ∼200 K. Here, we give a novel insight into the origins of the protein boson peak, which may also be valid for materials other than proteins. Molecular simulation reveals that the structured water molecules around a protein molecule increase the number of local minima in the protein energy landscape, which plays a key role in the origin of the boson peak. The peak appears when the protein dynamics are trapped within a local energy minimum at cryogenic temperatures. This trapping causes very low frequency collective motions to shift to higher frequencies. We demonstrate that the characteristic frequency of such systems shifts higher as the temperature decreases also in model one-dimensional energy surfaces with multiple minima.