Ard Louis

Abstract:

We apply a hybrid molecular dynamics and mesoscopic simulation technique to study the dynamics of two-dimensional colloidal disks in confined geometries. We calculate the velocity autocorrelation functions and observe the predicted t;{-1} long-time hydrodynamic tail that characterizes unconfined fluids, as well as more complex oscillating behavior and negative tails for strongly confined geometries. Because the t;{-1} tail of the velocity autocorrelation function is cut off for longer times in finite systems, the related diffusion coefficient does not diverge but instead depends logarithmically on the overall size of the system. The Langevin equation gives a poor approximation to the velocity autocorrelation function at both short and long times.

Abstract:

We introduce a simple "patchy particle" model to study the thermodynamics and dynamics of self-assembly of homomeric protein complexes. Our calculations allow us to rationalize recent results for dihedral complexes. Namely, why evolution of such complexes naturally takes the system into a region of interaction space where (i) the evolutionarily newer interactions are weaker, (ii) subcomplexes involving the stronger interactions are observed to be thermodynamically stable on destabilization of the protein-protein interactions, and (iii) the self-assembly dynamics are hierarchical with these same subcomplexes acting as kinetic intermediates.

Abstract:

We present a numerical study of the effect of knotting on the ejection of flexible and semiflexible polymers from a spherical, viruslike capsid. The polymer ejection rate is primarily controlled by the knot, which moves to the hole in the capsid and then acts as a ratchet. Polymers with more complex knots eject more slowly and, for large knots, the knot type, and not the flexibility of the polymer, determines the rate of ejection. We discuss the relation of our results to the ejection of DNA from viral capsids and conjecture that this process has the biological advantage of unknotting the DNA before it enters a cell.