title: Computer simulations of ABC transporter components.
abstract: Current computer simulation techniques provide robust tools for studying the detailed structure and functional dynamics of proteins, as well as their interaction with each other and with other biomolecules. In this minireview, we provide an illustration of recent progress and future challenges in computer modeling by discussing computational studies of ATP-binding cassette (ABC) transporters. ABC transporters have multiple components that work in a well coordinated fashion to enable active transport across membranes. The mechanism by which members of this superfamily execute transport remains largely unknown. Molecular dynamics simulations initiated from high-resolution crystal structures of several ABC transporters have proven to be useful in the investigation of the nature of conformational coupling events that may drive transport. In addition, fruitful efforts have been made to predict unknown structures of medically relevant ABC transporters, such as P-glycoprotein, using homology-based computational methods. The various techniques described here are also applicable to gaining an atomically detailed understanding of the functional mechanisms of proteins in general.
authors.affiliation: Department of Biological Sciences, University of Calgary, 2500 University Dr. NW, Calgary, AB T2N 1N4, Canada.
authors.forename: Eliud O
authors.initials: EO
authors.lastname: Oloo
authors.forename: Christian
authors.initials: C
authors.lastname: Kandt
authors.forename: Megan L
authors.initials: ML
authors.lastname: O'Mara
authors.forename: D Peter
authors.initials: DP
authors.lastname: Tieleman
mesh_terms: D018528:ATP-Binding Cassette Transporters / Q000737:chemistry / Q000378:metabolism*; D003198:Computer Simulation; D006801:Humans; D026901:Membrane Transport Proteins / Q000737:chemistry; D008958:Models, Molecular; D017434:Protein Structure, Tertiary
chemical_list: D018528:ATP-Binding Cassette Transporters; D026901:Membrane Transport Proteins