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Curr Opin Struct Biol. 2014 Aug;27:138-48. doi: 10.1016/j.sbi.2014.08.006. Epub 2014 Sep 18.

Function and dynamics of macromolecular complexes explored by integrative structural and computational biology.

Author information

1
Department of Molecular Physiology and Biological Physics, University of Virginia School of Medicine, Charlottesville, VA 22908, USA.
2
Department of Pharmacology, University of Virginia School of Medicine, Charlottesville, VA 22908, USA.
3
Department of Molecular Physiology and Biological Physics, University of Virginia School of Medicine, Charlottesville, VA 22908, USA; Center for Membrane Biology, University of Virginia School of Medicine, Charlottesville, VA 22908, USA; Department of Biomedical Engineering, University of Virginia School of Medicine, Charlottesville, VA 22908, USA.
4
Department of Molecular Physiology and Biological Physics, University of Virginia School of Medicine, Charlottesville, VA 22908, USA; Center for Membrane Biology, University of Virginia School of Medicine, Charlottesville, VA 22908, USA; Cardiovascular Research Center, University of Virginia School of Medicine, Charlottesville, VA 22908, USA; Department of Medicine, Division of Cardiovascular Medicine, University of Virginia School of Medicine, Charlottesville, VA 22908, USA; Department of Cell and Molecular Biology, The Scripps Research Institute, La Jolla, CA 92037, USA. Electronic address: yeager@virginia.edu.

Abstract

Three vignettes exemplify the potential of combining EM and X-ray crystallographic data with molecular dynamics (MD) simulation to explore the architecture, dynamics and functional properties of multicomponent, macromolecular complexes. The first two describe how EM and X-ray crystallography were used to solve structures of the ribosome and the Arp2/3-actin complex, which enabled MD simulations that elucidated functional dynamics. The third describes how EM, X-ray crystallography, and microsecond MD simulations of a GPCR:G protein complex were used to explore transmembrane signaling by the β-adrenergic receptor. Recent technical advancements in EM, X-ray crystallography and computational simulation create unprecedented synergies for integrative structural biology to reveal new insights into heretofore intractable biological systems.

PMID:
25238653
DOI:
10.1016/j.sbi.2014.08.006
[Indexed for MEDLINE]

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