M13-Phage-Based Star-Shaped Particles with Internal Flexibility.

We report on the construction and the dynamics of monodisperse star-shaped particles, mimicking, at the mesoscale, star polymers. Such multiarm star-like particles result from the self-assembly of gold nanoparticles, forming the core, with tip-linked filamentous viruses (M13 bacteriophages) acting as spines in a sea urchin-like structure. By combining fluorescence and dark-field microscopy with dynamic light scattering, we investigate the diffusion of these hybrid spiny particles. We reveal the internal dynamics of the star particles by probing their central metallic core, which exhibits a hindered motion that can be described as a Brownian particle trapped in a harmonic potential. We therefore show that the filamentous viruses and specifically their tip proteins behave as entropic springs, extending the relevance of the study of such hybrid mesoscopic analogues of star polymers to phage biotechnology.

Soft representation of the square-well and square-shoulder potentials to be used in Brownian and molecular dynamics simulations.

The discrete hard-sphere (HS), square-well (SW), and square-shoulder (SS) potentials have become the battle horse of molecular and complex fluids because they contain the basic elements to describe the thermodynamic, structural, and transport properties of both types of fluids. The mathematical simplicity of these discrete potentials allows us to obtain some analytical results despite the nature and complexity of the modeled systems. However, the divergent forces arising at the potential discontinuities may lead to severe issues when discrete potentials are used in computer simulations with uniform time steps. One of the few routes to avoid these technical problems is to replace the discrete potentials with continuous and differentiable forms built under strict physical criteria to capture the correct phenomenology. The match of the second virial coefficient between the discrete and the soft potentials has recently been successfully used to construct a continuous representation that mimics some physical properties of HSs (Báezet al2018J. Chem. Phys.149164907). In this paper, we report an extension of this idea to construct soft representations of the discrete SW and SS potentials. We assess the accuracy of the resulting soft potential by studying structural and thermodynamic properties of the modeled systems by using extensive Brownian and molecular dynamics computer simulations. Besides, Monte Carlo results for the original discrete potentials are used as benchmark. We have also implemented the discrete interaction models and their soft counterparts within the integral equations theory of liquids, finding that the most widely used approximations predict almost identical results for both potentials.