Diffusivity of a protein (a Brownian particle) is caused by random molecular collisions in the Stokes-Einstein picture. Alternatively, it can be viewed as driven by unbalanced stochastic forces acting from water on the protein. Molecular dynamics simulations of protein mutants carrying different charges are analyzed here in terms of the van der Waals (vdW) and electrostatic forces acting on the protein. They turn out to be remarkably strongly correlated and the total force is largely a compensation between vdW and electrostatic forces. Both vdW and electrostatic forces relax on the same time scale of 5-6 ns separated by 6 orders of magnitude from the relaxation time of the total force. Similar phenomenology applies to the dynamics and statistics of the fluctuating torque responsible for rotational diffusion. Standard linear theories of dielectric friction are grossly inapplicable to translational and rotational diffusion of proteins overestimating friction by many orders of magnitude.
ASJC Scopus subject areas
- General Materials Science
- Physical and Theoretical Chemistry