We study the packaging of DNA into a bacteriophage capsid using computer simulation, specifically focusing on the potential impact of twist on the final packaged conformation. We perform two dynamic simulations of packaging a polymer chain into a spherical confinement: one where the chain end is rotated as it is fed, and one where the chain is fed without end rotation. The final packaged confor...

The assembly of polymer chains in solution is a powerful method that is leading to the preparation of interesting and unique macromolecular-based synthetic nanostructures. Specific control over the intramolecular and intermolecular physical interactions dictates either the folding of single chains or the aggregation and ordering of multiple chains. This control is provided through the selective...

We study stress relaxation in bidisperse entangled polymer solutions. Shorter chains embedded in a majority of longer ones are known to be oriented by coupling to them. We analyze the mechanism for this both by computer simulation and theoretically. We show that the results can be understood in terms of stress fluctuations in a polymer melt and chain screening. Stress fluctuations are frozen on...

Alkyl chains of naturally occurring fatty acids usually adopt the strain-free extended conformation in solution or gas phase. However, the conformations of alkyl chains are highly environment-dependent. Sometimes they adopt unusual, seemingly high-energy conformations. For example, alkyl chains confined in synthetic hosts adopt helical conformations. Another example is U-shaped conformations. F...

We propose an algorithm for the fast and efficient simulation of polymers represented by chains of hard spheres. The particles are linked by holonomic bond constraints. While the motion of the polymers is free (i.e., no collisions occur) the equations of motion can be easily integrated using a collocation-based partitioned Gauss-Runge-Kutta method. The method is reversible, symplectic, and pres...

We examine the structure of densely grafted polymer layers grown from the surfaces of spherical nanoparticles over a broad range of graft densities and chain lengths. Dynamic light scattering (DLS) experiments show that the hydrodynamic thickness of the polymer layer, h, scales as h N for short chains and high grafting densities, that is, in the concentrated polymer brush (CPB) regime, whereas ...

The water-induced aggregation behavior of rod-coil diblock copolymers based on poly(ethylene oxide) (PEO) and poly{(+)-2,5-bis[4'-((S)-2-methylbutoxy)phenyl]styrene} (PMBPS), PEO104-b-PMBPS53, was investigated in the common solvent THF and in the selective solvent dioxane. Before adding water, PEO104-b-PMBPS53 stayed as single polymer chains no matter what conformation the PEO block took (i.e.,...

Polymer translocation through a nanopore in a membrane is investigated theoretically. Recent experiments on voltage-driven DNA and RNA translocations through a nanopore indicate that the size and geometry of the pore are important factors in polymer dynamics. A theoretical approach is presented which explicitly takes into account the effect of the nanopore length and diameter for polymer motion...

BACKGROUND Various water clusters including hexamers, heptamers, octamers, decamers and 1D or 2D infinite water chains in a number of organic and inorganic-organic hybrid hosts, have been reported. RESULTS {[Cu(pydc)(amp)].3H2O}n has been hydrothermally synthesized and characterized by elemental analysis and by IR spectroscopy. A wide range of hydrogen bonds (of the O-H...O, N-H...O and N-H.....

Fibres of [Ru(2)Br(micro-O(2)CEt)4]n polymer have been isolated on different surfaces under specific conditions, and morphologically characterised by AFM and STM, showing an unexpected helical internal structure.