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Molecular dynamics

A stitch in time

Nature Chemistry volume 6, pages 7–8 (2014)Cite this article

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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.

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  1. Xavier Deupi is in the Department of Research with Neutrons and Muons and in the Department of Biology and Chemistry at the Paul Scherrer Institute, 5232 Villigen PSI, Switzerland,

    Xavier Deupi

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  1. Xavier Deupi
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Correspondence to Xavier Deupi.

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

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