Bridging between material properties of proteins and the underlying molecular interactions.

Abstract

In this work, we develop a novel method that bridges between material properties of proteins, particularly the modulus of elasticity, and the underlying molecular interactions. To this end, we employ both an all-atom normal mode analysis (NMA) model with the CHARMM force field and an elastic solid model for proteins and protein interfaces. And the "bridge" between the two models is a common physical property predictable by both models: the magnitude of thermal vibrations. This connection allows one to calibrate the Young's moduli of proteins and protein interface regions. We find that the Young's moduli of proteins are in the range of a few Gpa to 10 Gpa, while the Young's moduli of the interface regions are several times smaller. The work is significant as it represents the first attempt to systematically compute the elastic moduli of proteins from molecular interactions.