![]() ![]() Smit, Understanding Molecular Simulation: From Algorithms to Applications, Computational Science Series, Vol. Our results are consistent with the hypothesis that the mixture of DNA-coated fd-viruses and gold nanoparticles undergoes a non-equilibrium gelation via an arrested spinodal decomposition mechanism. The spinodal decomposition leads to the formation of small clusters of bonded rods and spheres whose further diffusion and aggregation leads to the formation of a percolating network in the system. In the experimental conditions, we find evidence of a phase separation occurring either via nucleation-and-growth or via spinodal decomposition. It is important to note that therapeutic intervention of host factors, rather than viral proteins, is associated with a much higher barrier to drug resistance. Specifically, we model the system as a binary mixture of hard rods and hard spheres mutually interacting via a short-range square-well attractive potential. Filamentous viruses of similar molecular and subunitary structure can form either a liquid crystalline nematic phase or a chiral nematic also called cholesteric phase, which is an elegant example of how self-organization of nanorods, with otherwise similar properties, can be affected by only subtle differences of surface properties and of the arrangement of the constituent subunits. ![]() In order to shed light on the gelation mechanism, we introduce a model closely mimicking the experimental one and we explore via Monte Carlo simulations its equilibrium phase diagram. Upon quenching below the DNA melt temperature, such a system results in a highly porous gel state, that may be developed in a new functional material of tunable porosity. A new gel-forming colloidal system based on a binary mixture of fd-viruses and gold nanoparticles functionalized with complementary DNA single strands has been recently introduced. ![]()
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