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An agent-based approach for modeling molecular self-organization.

Alessandro Troisi·Vance Wong·Mark A Ratner
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Abstract

Agent-based modeling is a technique currently used to simulate complex systems in computer science and social science. Here, we propose its application to the problem of molecular self-assembly. A system is allowed to evolve from a separated to an aggregated state following a combination of stochastic, deterministic, and adaptive rules. We consider the problem of packing rigid shapes on a lattice to verify that this algorithm produces more nearly optimal aggregates with less computational effort than comparable Monte Carlo simulations.

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AlgorithmsComputer SimulationModels, MolecularStochastic ProcessesJournal ArticleResearch Support, U.S. Gov't, Non-P.H.S.

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Alessandro Troisi, Vance Wong, Mark A Ratner. 2004-12-29. An agent-based approach for modeling molecular self-organization.. https://doi.org/10.1073/pnas.0408308102

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