Molecular Dynamics Simulations of R2 Domain in the c-Myb Protein under High-Pressure Conditions.

Abstract

Conformational fluctuations of proteins in aqueous solution play an important role to express biological functions. Defect in atomic packing, i.e., cavities are one of the possible sources of protein fluctuations. In this study, we performed MD simulations to examine the change of cavity location and size in the R2 domain of c-Myb protein as a function of pressure from one bar to 10,000 bar.