Manipulating Biopolymer Dynamics by Anisotropic Nanoconfinement.

How the geometry of nanosized confinement affects dynamics of biomaterials is interesting yet poorly understood. An elucidation of structural details upon nanosized confinement may benefit manufacturing pharmaceuticals in biomaterial sciences and medicine. The behavior of biopolymers in nanosized confinement is investigated using coarse-grained models and molecular simulations. Particularly, we address the effects of shapes of a confinement on protein-folding dynamics by measuring folding rates and dissecting structural properties of the transition states in nanosized spheres and ellipsoids. We find that when the form of a confinement resembles the geometrical properties of the transition states, the rates of folding kinetics are most enhanced. This knowledge of shape selectivity in identifying optimal conditions for reactions will have a broad impact in nanotechnology and pharmaceutical sciences. [ABSTRACT FROM AUTHOR]