An agent-based approach for modeling molecular self-organization

Authored by A Troisi, V Wong, MA Ratner

Date Published: 2005-01-11

DOI: 10.1073/pnas.0408308102

Sponsors: United States National Science Foundation (NSF) Department of Defense

Platforms: No platforms listed

Model Documentation: Other Narrative Flow charts Mathematical description

Model Code URLs: Model code not found

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.

Tags

agent-based simulation molecular self-assembly nanostructure prediction