title: Modeling supramolecular assemblages.
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.
authors.affiliation: Department of Biochemistry, University of Iowa, Iowa City, IA 52242-1109, USA. adrian-elcock@uiowa.edu
authors.forename: Adrian H
authors.initials: AH
authors.lastname: Elcock
mesh_terms: D003198:Computer Simulation; D046911:Macromolecular Substances; D008958:Models, Molecular
chemical_list: D046911:Macromolecular Substances