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