Modeling supramolecular assemblages
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Updated: Aug 13, 2026

Controlling the Size, Shape and Stability of Supramolecular Polymers in Water
Published on: August 2, 2012
1Department of Biochemistry, University of Iowa, Iowa City, IA 52242-1109, USA. adrian-elcock@uiowa.edu
Abstract:
There has been some progress (but not much) in simulating supramolecular assemblages in the past year. The two main technical advances have been, firstly, the establishment of a protocol for extracting equilibrium thermodynamic data from forced (i.e. nonequilibrium) simulations and experiments, and, secondly, the development of a method for accurately calculating the electrostatics of enormous systems. Some recent applications have demonstrated the increasing feasibility of performing meaningful simulations of very large systems.
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