Analysis of Brownian Dynamics Simulations of Reversible Bimolecular Reactions

TL;DR

This paper introduces and analyzes a class of Brownian dynamics algorithms for reversible bimolecular reactions, generalizing previous models and deriving relations between measurable quantities and algorithm parameters.

Contribution

It presents a generalized algorithm for reversible reactions, extending prior models, and derives formulas linking experimental data with simulation parameters.

Findings

Derived formulas relating reaction rate constants and diffusion to algorithm parameters

Analyzed the probability of geminate recombination in the model

Extended the $mbda$--$ ho$ model to reversible reactions

Abstract

A class of Brownian dynamics algorithms for stochastic reaction-diffusion models which include reversible bimolecular reactions is presented and analyzed. The method is a generalization of the $\lambda$--$\newrho$ model for irreversible bimolecular reactions which was introduced in [arXiv:0903.1298]. The formulae relating the experimentally measurable quantities (reaction rate constants and diffusion constants) with the algorithm parameters are derived. The probability of geminate recombination is also investigated.