Supramolecular assembly dynamics.

Global Energy Matching Method for Atomistic-to-Continuum Modeling of Self-Assembling Biopolymer Aggregates

This paper studies mathematical models of biopolymer supramolecular aggregates that are formed by the self-assembly of single monomers. We develop a new multiscale numerical approach to model the structural properties of such aggregates. This theoretical approach establishes micro-macro relations between the geometrical and mechanical properties of the monomers and supramolecular aggregates. Mo...

University of Groningen Assembly dynamics of supramolecular protein - DNA complexes studied by single - molecule fluorescence microscopy

Coarse-grained molecular dynamics simulations of photoswitchable assembly and disassembly.

The supramolecular self-assembly and disassembly that are responsive to external stimuli are of critical importance to the design and synthesis of functional supramolecular materials. In this work, we performed a coarse-grained molecular dynamics study of photo-controlled assembly and disassembly on a timescale of ten microseconds. The spontaneous assembly of cis-AzoC10, trans-AzoC10, and cis-A...

Supramolecular self-assembly: molecular dynamics modeling of polyhedral shell formation

The self-assembly of polyhedral virus shells (capsids) provides a fascinating example of the complex processes that occur in the simplest of organisms. Little is known about the assembly mechanism, but the fact that different viruses adopt similar structures hints at common design principles and suggests that simplified models ought to be helpful in understanding the assembly process. In order ...

Internal Dynamics of a Supramolecular Nanofiber

A large variety of functional self-assembled supramolecular nanostructures have been reported over recent decades. The experimental approach to these systems initially focused on the design of molecules with specific interactions that lead to discrete geometric structures, and more recently on the kinetics and mechanistic pathways of self-assembly. However, there remains a major gap in our unde...

Origins of Structural Flexibility in Protein-Based Supramolecular Polymers Revealed by DEER Spectroscopy

Modular assembly of bio-inspired supramolecular polymers is a powerful technique to develop new soft nanomaterials, and protein folding is a versatile basis for preparing such materials. Previous work demonstrated a significant difference in the physical properties of closely related supramolecular polymers composed of building blocks in which identical coiled-coil-forming peptides are cross-li...