Self-Assembly of V-Shaped Polyaromatic Amphiphiles Studied by Molecular Dynamics Simulation

Area of Science:

• Supramolecular Chemistry
• Materials Science
• Computational Chemistry

Background:

• V-shaped polyaromatic amphiphiles (VPAs) form micelle-like self-assemblies in aqueous solutions.
• These assemblies exhibit significant encapsulation and solubilization properties for hydrophobic molecules.

Purpose of the Study:

• To elucidate the atomic-level molecular structures and dynamics of VPA self-assemblies.
• To understand the microscopic characteristics responsible for the broad solubilization capabilities of VPAs.

Main Methods:

• Microsecond molecular dynamics (MD) simulations were employed to investigate VPA self-assemblies.
• A novel root-mean-square displacement (RMSD)-based structural similarity metric was developed for molecular assemblies.
• Unsupervised clustering was used for conformational classification of the assemblies.

Main Results:

• MD simulations confirmed the spontaneous formation of quasi-stable VPA self-assemblies, consistent with experimental data.
• Stable VPA assembly conformations were identified and classified based on the number of constituent molecules.
• The study revealed flexible reorganization of VPA assembly structures in response to varying molecule counts.

Conclusions:

• The adaptable conformations of VPA assemblies explain their wide capability to solubilize diverse hydrophobic molecules.
• This research provides atomic-level insights into the structure-property relationships of VPA self-assemblies.
• The developed RMSD-based metric is valuable for characterizing conformational dynamics in molecular assemblies.