conformational sampling and nucleotide-dependent transitions of the groel subunit probed by unbiased molecular dynamics simulations构象groel单元的抽样和nucleotide-dependent转换受到公正的分子动力学模拟.pdfVIP

Conformational Sampling and Nucleotide-Dependent Transitions of the GroEL Subunit Probed by Unbiased Molecular Dynamics Simulations 1,2 3,4 5 1 3,4,6 Lars Skjaerven , Barry Grant , Arturo Muga , Knut Teigen , J. Andrew McCammon , Nathalie 2,7 1 Reuter , Aurora Martinez * 1 Department of Biomedicine, University of Bergen, Bergen, Norway, 2 Computational Biology Unit, Bergen Center for Computational Science, University of Bergen, Bergen, Norway, 3 Department of Chemistry and Biochemistry, Center for Theoretical Biological Physics, University of California San Diego, La Jolla, California, United States of America, 4 Howard Hughes Medical Institute, University of California San Diego, La Jolla, California, United States of America, 5 Biophysics Unit (CSIC/UPV) and Department of Biochemistry and Molecular Biology, University of the Basque Country, Bilbao, Spain, 6 Department of Pharmacology, University of California, San Diego, La Jolla, California, United States of America, 7 Department of Molecular Biology, University of Bergen, Bergen, Norway Abstract GroEL is an ATP dependent molecular chaperone that promotes the folding of a large number of substrate proteins in E. coli. Large-scale conformational transitions occurring during the reaction cycle have been characterized from extensive crystallographic studies. However, the link between the observed conformations and the mechanisms involved in the allosteric response to ATP and the nucleotide-driven reaction cycle are not completely established. Here we describe extens