Molecular dynamics

A stitch in time

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Lengthy molecular dynamics simulations of complex systems at the atomic scale usually require supercomputers. Now, by stitching together many shorter independent simulations run 'in the cloud', this requirement has been circumvented, allowing two milliseconds of the dynamics of a G-protein-coupled receptor to be simulated.

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Figure 1: The simplified ten-state model of GPCR dynamics provides a summary of the spontaneous fluctuations in equilibrium1.


  1. 1

    Kohlhoff, K. J. et al. Nature Chem. 6, 15–21 (2014).

  2. 2

    Dror, R. O., Dirks, R. M., Grossman, J. P., Xu, H. & Shaw, D. E. Ann. Rev. Biophys. 41, 429–452 (2012).

  3. 3

    Johnston, J. M. & Filizola, M. Curr. Opin. Struct. Biol. 21, 552–558 (2011).

  4. 4

    Lohse, M. J. et al. Brit. J. Pharmacol. 153, S125–S132 (2008).

  5. 5

    Whalen, E. J., Rajagopal, S. & Lefkowitz, R. J. Trends Molecular Med. 17, 126–139 (2011).

  6. 6

    Bockenhauer, S., Fürstenberg, A., Yao, X. J., Kobilka, B. K. & Moerner, W. E. J. Phys. Chem. B 115, 13328–13338 (2011).

  7. 7

    Dror, R. O. et al. Proc. Natl Acad. Sci. USA 108, 18684–18689 (2011).

  8. 8

    Deupi, X. & Kobilka, B. K. Physiology 25, 293–303 (2010).

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Correspondence to Xavier Deupi.

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Deupi, X. A stitch in time. Nature Chem 6, 7–8 (2014) doi:10.1038/nchem.1832

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