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154 Modeling supramolecular assemblages Adrian H Elcock There has been some progress (but not much) in simulating that the agenda for simulation research is often set more by supramolecular assemblages in the past year. The two main the kinds of structures that have recently become available technical advances have been, firstly, the establishment of a than by the development of truly testable hypotheses. protocol for extracting equilibrium thermodynamic data from Each of these points, together with a highly selective list forced (i.e. nonequilibrium) simulations and experiments, and, of interesting developments in both methodology and secondly, the development of a method for accurately applications of supramolecular modeling, is discussed in calculating the electrostatics of enormous systems. Some more detail below. recent applications have demonstrated the increasing feasibility of performing meaningful simulations of very large systems. Structures In the past several years, there has been an explosion in Addresses the availability of structures of very large macromolecular Department of Biochemistry, University of Iowa, Iowa City, assemblages [1]. The most prominent recent example is, of IA 52242-1109, USA; e-mail: adrian-elcock@uiowa.edu course, that of the ribosome [2,3], high-resolution structures Current Opinion in Structural Biology 2002, 12:154–160 of which have finally been obtained by good old-fashioned X-ray crystallographic methods, albeit applied at a previously 0959-440X/02/$ — see front matter