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Rejection-free kinetic Monte Carlo simulation of multivalent biomolecular interactions

The system-level dynamics of multivalent biomolecular interactions can be simulated using a rule-based kinetic Monte Carlo method in which a rejection sampling strategy is used to generate reaction events. This method becomes inefficient when simulating aggregation processes with large biomolecular complexes. Here, we present a rejection-free method for determining the kinetics of multivalent biomolecular interactions, and we apply the method to simulate simple models for ligand-receptor interactions. Simulation results show that performance of the rejection-free method is equal to or better than that of the rejection method over wide parameter ranges, and the rejection-free method is more efficient for simulating systems in which aggregation is extensive. The rejection-free method reported here should be useful for simulating a variety of systems in which multisite molecular interactions yield large molecular aggregates.