title: An agent-based approach for modeling molecular self-organization.
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.
authors.affiliation: Dipartimento di Chimica "G. Ciamician," Università degli Studi di Bologna, Via F. Selmi 2, 40126 Bologna, Italy.
authors.forename: Alessandro
authors.initials: A
authors.lastname: Troisi
authors.forename: Vance
authors.initials: V
authors.lastname: Wong
authors.forename: Mark A
authors.initials: MA
authors.lastname: Ratner
mesh_terms: D000465:Algorithms; D003198:Computer Simulation; D008958:Models, Molecular; D013269:Stochastic Processes