An agent-based approach for modeling molecular self-organization

Alessandro Troisi, Vance Wong, Mark A Ratner

Research output: Contribution to journalArticle

72 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)255-260
Number of pages6
JournalProceedings of the National Academy of Sciences of the United States of America
Volume102
Issue number2
DOIs
Publication statusPublished - Jan 11 2005

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Social Sciences
Computer Systems
Systems Analysis

Keywords

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

ASJC Scopus subject areas

  • Genetics
  • General

Cite this

An agent-based approach for modeling molecular self-organization. / Troisi, Alessandro; Wong, Vance; Ratner, Mark A.

In: Proceedings of the National Academy of Sciences of the United States of America, Vol. 102, No. 2, 11.01.2005, p. 255-260.

Research output: Contribution to journalArticle

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