Brownian simulation of many-particle binding to a reversible receptor array
The present work detailed the theory and practice of constructing a three-dimensional Brownian simulation algorithm for many-particle reversible binding to a receptor array. The algorithm combines geometry-sensitive time-steps with analytical local solutions to produce an accurate representation of the diffusion equations depicting reversible binding under the given geometrical constraints. Checking and debugging such an algorithm is quite demanding. One must search for nontrivial limits of the problem which are either known analytically or solvable by other algorithms. The present algorithm has been subjected to an extensive series of such tests. The algorithm has many potential applications, from the action of neurotransmitters in the synaptic gap between nerve cells to modelling reversible attachment to chromatography columns in analytical chemistry. The question is whether the added accuracy and flexibility is really essential? Given the quality of the present experimental data, perhaps less sophisticated Monte Carlo routines are sufficient.
three-dimensional Brownian simulation algorithm
scientific article; zbMATH DE number 1019299