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182 Theoretical and computational models of ion channels Benoît Roux Computational studies can make meaningful contributions to review. In the following, some of the most important our understanding of biological ion channels. A wide variety of results that have been obtained during the past few years methods, at different levels of approximation, can be used. Over will be summarized, and the strengths and limitations of the past few years, progress in the experimental determination various approaches will be highlighted. The review will be of three-dimensional structures has given a fresh impetus to the concluded by pointing out directions that are likely to theorists. Noteworthy progress has been made in carefully become important in the future. constructing realistic models of a number of complex biological channels to address important questions about their function. Computational approaches Arguably, MD provides the most detailed information in Addresses theoretical studies of ion channels. The approach consists Department of Biochemistry and Structural Biology, Weill Medical of constructing an atomic model of a macromolecular College of Cornell University, 1300 York Avenue, New York, system, representing the microscopic forces with a New York 10021, USA; e-mail: benoit.roux@med.cornell.edu potential function and integrating Newton’s classical Current Opinion in Structural Biology 2002, 12:182–189 equation to generate a trajectory. The result is literally a ‘simulation’ of the dynamical motions of all the atoms as a 0959-440X/02/$ — see front matter ©