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Controlling the Size, Shape and Stability of Supramolecular Polymers in Water

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Molecular dynamics simulation of reversibly self-assembling shells in solution using trapezoidal particles.

¹Department of Physics, Bar-Ilan University, Ramat-Gan 52900, Israel. rapaport@mail.biu.ac.il

Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics

|December 11, 2012

Summary

This summary is machine-generated.

Molecular dynamics simulations show how 60 trapezoidal particles self-assemble into polyhedral shells, mimicking viral capsid formation. This study details intermediate structures and reversible bonding crucial for successful shell assembly.

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Area of Science:

Computational physics
Materials science
Biophysics

Background:

Viral capsids, like those of T=1 viruses, are polyhedral shells formed by protein subunits (capsomers).
Understanding self-assembly processes is key to designing novel nanomaterials and synthetic viruses.

Purpose of the Study:

To simulate and analyze the self-assembly of polyhedral shells from trapezoidal particles.
To investigate the role of reversible bonding and intermediate structures in the assembly pathway.
To compare the assembly process with previous studies using triangular particles.

Main Methods:

Molecular dynamics simulations were employed.
The simulations involved an atomistic solvent environment.
Analysis focused on intermediate particle clusters, their structure, lifetime, and transitions.

Main Results:

High yields of complete polyhedral shells (60 particles) were achieved under suitable conditions.
Details on the structure and lifetime of intermediate clusters were elucidated.
Reversible bonding was identified as critical for preventing incorrect assembly, similar to triangular particle systems.
Maximal bonding preference was observed but became less pronounced during later stages of shell completion.

Conclusions:

Trapezoidal particles can self-assemble into complete polyhedral shells, analogous to viral capsid formation.
The assembly pathway involves transient intermediate clusters and is guided by reversible bonding.
Particle shape and bond organization influence the assembly dynamics, offering insights into designing complex structures.