TY - JOUR
T1 - An agent-based approach for modeling molecular self-organization
AU - Troisi, Alessandro
AU - Wong, Vance
AU - Ratner, Mark A.
PY - 2005/1/11
Y1 - 2005/1/11
N2 - 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.
AB - 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.
KW - Agent-based simulation
KW - Molecular self-assembly
KW - Nanostructure prediction
UR - http://www.scopus.com/inward/record.url?scp=12244264446&partnerID=8YFLogxK
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U2 - 10.1073/pnas.0408308102
DO - 10.1073/pnas.0408308102
M3 - Article
C2 - 15625108
AN - SCOPUS:12244264446
SN - 0027-8424
VL - 102
SP - 255
EP - 260
JO - Proceedings of the National Academy of Sciences of the United States of America
JF - Proceedings of the National Academy of Sciences of the United States of America
IS - 2
ER -