Molecular Dynamics Study on Dynamical Features of Reorganization Process for Nanocapsule Formed with Gear-Shaped Amphiphile Molecules

Abstract

We have analyzed the dynamical feature of a hexameric structure of nanocube (1 6) from a gear-shaped amphiphile molecule (1) upon addition of solvophobic spherical adamantane molecule (G), by means of molecular dynamics (MD) simulation, to elucidate the conversion mechanism from the hexameric nanocube G@1 6 to a tetrameric G@1 4 tetrahedron. The adamantane molecule (G) in the nanocube G@1 6 is located around the triple π stacking, although G in the G@1 4 tetrahedron is at the central position of the capsule. Our MD simulation shows that the nanocube G@1 6 is more fluctuated than the G@1 4 tetrahedron. We have also found that a demethylated nanocube G@2 6 is converted to a tetrameric G@2 3 tetrahedron due to the solvophobic effect for the adamantane molecule.

Theoretical and computational methodologies for understanding coordination self-assembly complexes

“…In their MD studies, thermodynamic, structural and dynamic properties of the nanocubes and the factors that affect them have been elaborately investigated. [68][69][70][71] One of the most advantageous points in the MD simulation is the visualization of the reaction process, especially the formation of the specific structure in the self-assembly process. MD simulations have also been used in the tracking of the selforganization of virus capsids (one of the simplest examples of the self-assembly in biology), with some ways of simplification and CG being necessary because of the large size.…”

“…In their MD studies, thermodynamic, structural and dynamic properties of the nanocubes and the factors that affect them have been elaborately investigated. 68–71…”