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Updated: Jun 10, 2026

Realistic Membrane Modeling Using Complex Lipid Mixtures in Simulation Studies
Published on: September 1, 2023
Agent-based modeling for the 2D molecular self-organization of realistic molecules
Sara Fortuna1, Alessandro Troisi
1Department of Chemistry and Centre for Scientific Computing, Warwick University, Coventry, United Kingdom. S.Fortuna@csc.warwick.ac.uk
Abstract:
We extend our previously developed agent-based (AB) algorithm to the study of the self-assembly of a fully atomistic model of experimental interest. We study the 2D self-assembly of a rigid organic molecule (1,4-benzene-dicarboxylic acid or TPA), comparing the AB results with Monte Carlo (MC) and MC simulated annealing, a technique traditionally used to solve the global minimization problem. The AB algorithm gives a lower energy configuration in the same simulation time than both of the MC simulation techniques. We also show how the AB algorithm can be used as a part of the protocol to calculate the phase diagram with less computational effort than standard techniques.
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