  How the geometry of nano-sized confinement affects dynamics of biomaterials
is interesting yet poorly understood. An elucidation of structural details upon
nano-sized confinement may benefit manufacturing pharmaceuticals in biomaterial
sciences and medicine. The behavior of biopolymers in nano-sized 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 nano-sized 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.
