Abstract
Simulations show that molecular diffusion on 2D biological surfaces can lead to reaction rates that depend nontrivially on concentrations, an insight with profound impacts on the stability of certain biomolecular systems.
Highlights
Association reactions are a type of elementary reaction, in which two or more reactant molecules form one or more product molecules
These two observations lead to the celebrated law of mass action (LMA) [1,15], which states that the propensity of an association reaction is equal to the product of the constant reaction rate k0 and the mass action Φ, where the latter is the total number of possible reactant pairs
We use a hierarchical multiscale simulation framework to identify the origin of concentration dependence of the rate of association reactions and its consequences
Summary
Association reactions are a type of elementary reaction, in which two or more reactant molecules form one or more product molecules. It is usually assumed that the second step is much slower compared to the first step, such that an association reaction occurs after many encounter events These assumptions have two repercussions: (a) One can assume that the reactant molecules are well mixed, so that the reaction rate is solely determined by the interaction step, and (b) the formation of the product molecule follows a Poisson process, such that the rate of association reaction is a time- and concentration-independent constant [14]. To theoretically study the concentration dependence of the diffusion-limited reaction rates and to construct an empirical law at concentrations relevant to most applications, one has to simulate the transport and interaction of the molecules in large spatially heterogeneous systems. Molecular simulationge⟶ neratesκðΦÞis used⟶ to constructchemical kinetic is model used⟶ to computesteady-state behavior: ð3Þ
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