title: Dataset of the AAC2 conformations in the c-, intermediate- and m-states obtained from free-energy simulations.
abstract: The data reported herein are related to the article entitled: "The switching mechanism of the mitochondrial ADP/ATP carrier explored by free-energy landscapes" (Pietropaolo et al., 2016) [1]. We report the coordinates of the ADP/ATP carrier (AAC2) in the presence and absence of adenine and guanine nucleotides in the c-, intermediate- and m-states obtained from the free-energy simulations and corresponding to the free-energy minima.
authors.affiliation: Dipartimento di Scienze della Salute, Università di Catanzaro, Viale Europa, 88100 Catanzaro, Italy.
authors.forename: Adriana
authors.initials: A
authors.lastname: Pietropaolo
authors.affiliation: Department of Biosciences, Biotechnologies and Biopharmaceutics, University of Bari, Via E. Orabona 4, 70125 Bari, Italy.
authors.forename: Ciro Leonardo
authors.initials: CL
authors.lastname: Pierri
authors.affiliation: Department of Biosciences, Biotechnologies and Biopharmaceutics, University of Bari, Via E. Orabona 4, 70125 Bari, Italy.
authors.forename: Ferdinando
authors.initials: F
authors.lastname: Palmieri
authors.affiliation: Institut für Physiologische Chemie, Schillerstr.44, 80336 München, Germany.
authors.forename: Martin
authors.initials: M
authors.lastname: Klingenberg
keywords: AAC; AAC conformational states; Mitochondria; Mitochondrial carrier; Molecular dynamics; Transport mechanism