On chemisorption of polymers to solid surfaces

The irreversible adsorption of polymers to a two-dimensional solid surface is studied. An operator formalism is introduced for chemisorption from a polydisperse solution of polymers which transforms the analysis of the adsorption process to a set of combinatorial problems on a two-dimensional lattice. The time evolution of the number of polymers attached and the surface area covered are calculated via a series expansion. The dependence of the final coverage on the parameters of the model (i.e. the parameters of the distribution of polymer lengths in the solution) is studied. Various methods for accelerating the convergence of the resulting infinite series are considered. To demonstrate the accuracy of the truncated series approach, the series expansion results are compared with the results of stochastic simulation.Comment: 20 pages, submitted to Journal of Statistical Physic

Multi-resolution polymer Brownian dynamics with hydrodynamic interactions

A polymer model given in terms of beads, interacting through Hookean springs and hydrodynamic forces, is studied. Brownian dynamics description of this bead-spring polymer model is extended to multiple resolutions. Using this multiscale approach, a modeller can efficiently look at different regions of the polymer in different spatial and temporal resolutions with scalings given for the number of beads, statistical segment length and bead radius in order to maintain macro-scale properties of the polymer filament. The Boltzmann distribution of a Gaussian chain for differing statistical segment lengths gives a Langevin equation for the multi-resolution model with a mobility tensor for different bead sizes. Using the pre-averaging approximation, the translational diffusion coefficient is obtained as a function of the inverse of a matrix and then in closed form in the long-chain limit. This is then confirmed with numerical experiments.Comment: Submitted to Journal of Chemical Physic

Taxis Equations for Amoeboid Cells

The classical macroscopic chemotaxis equations have previously been derived from an individual-based description of the tactic response of cells that use a "run-and-tumble" strategy in response to environmental cues. Here we derive macroscopic equations for the more complex type of behavioral response characteristic of crawling cells, which detect a signal, extract directional information from a scalar concentration field, and change their motile behavior accordingly. We present several models of increasing complexity for which the derivation of population-level equations is possible, and we show how experimentally-measured statistics can be obtained from the transport equation formalism. We also show that amoeboid cells that do not adapt to constant signals can still aggregate in steady gradients, but not in response to periodic waves. This is in contrast to the case of cells that use a "run-and-tumble" strategy, where adaptation is essential.Comment: 35 pages, submitted to the Journal of Mathematical Biolog

Global existence results for complex hyperbolic models of bacterial chemotaxis

Bacteria are able to respond to environmental signals by changing their rules of movement. When we take into account chemical signals in the environment, this behaviour is often called chemotaxis. At the individual-level, chemotaxis consists of several steps. First, the cell detects the extracellular signal using receptors on its membrane. Then, the cell processes the signal information through the intracellular signal transduction network, and finally it responds by altering its motile behaviour accordingly. At the population level, chemotaxis can lead to aggregation of bacteria, travelling waves or pattern formation, and the important task is to explain the population-level behaviour in terms of individual-based models. It has been previously shown that the transport equation framework is suitable for connecting different levels of modelling of bacterial chemotaxis. In this paper, we couple the transport equation for bacteria with the (parabolic/elliptic) equation for the extracellular signals. We prove global existence of solutions for the general hyperbolic chemotaxis models of cells which process the information about the extracellular signal through the intracellular biochemical network and interact by altering the extracellular signal as well. The conditions for global existence in terms of the properties of the signal transduction model are given.Comment: 22 pages, submitted to Discrete and Continuous Dynamical Systems Series

Varying the resolution of the Rouse model on temporal and spatial scales: application to multiscale modelling of DNA dynamics

A multi-resolution bead-spring model for polymer dynamics is developed as a generalization of the Rouse model. A polymer chain is described using beads of variable sizes connected by springs with variable spring constants. A numerical scheme which can use different timesteps to advance the positions of different beads is presented and analyzed. The position of a particular bead is only updated at integer multiples of the timesteps associated with its connecting springs. This approach extends the Rouse model to a multiscale model on both spatial and temporal scales, allowing simulations of localized regions of a polymer chain with high spatial and temporal resolution, while using a coarser modelling approach to describe the rest of the polymer chain. A method for changing the model resolution on-the-fly is developed using the Metropolis-Hastings algorithm. It is shown that this approach maintains key statistics of the end-to-end distance and diffusion of the polymer filament and makes computational savings when applied to a model for the binding of a protein to the DNA filament.Comment: Submitted to Multiscale Modeling and Simulatio