An agent-based approach for modeling molecular self-organization

Alessandro Troisi, Vance Wong, Mark A. Ratner*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

86 Scopus citations


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.

Original languageEnglish (US)
Pages (from-to)255-260
Number of pages6
JournalProceedings of the National Academy of Sciences of the United States of America
Issue number2
StatePublished - Jan 11 2005


  • Agent-based simulation
  • Molecular self-assembly
  • Nanostructure prediction

ASJC Scopus subject areas

  • General


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