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 stochast...
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| Veröffentlicht in: | Proceedings of the National Academy of Sciences - PNAS 2005-01, Vol.102 (2), p.255-260 |
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| container_title | Proceedings of the National Academy of Sciences - PNAS |
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| creator | Troisi, Alessandro Wong, Vance Ratner, Mark A. |
| description | 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. |
| doi_str_mv | 10.1073/pnas.0408308102 |
| format | Article |
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| source | MEDLINE; JSTOR Archive Collection A-Z Listing; PubMed Central; Alma/SFX Local Collection; Free Full-Text Journals in Chemistry |
| subjects | Algorithms Behavior modeling Chemistry Computer based modeling Computer Simulation Crystal lattices Determinism Dimers Lead Metropolitan areas Modeling Models, Molecular Molecules Monte Carlo simulation Physical Sciences Self assembly Stochastic methods Stochastic Processes |
| title | An Agent-Based Approach for Modeling Molecular Self-Organization |
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