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Volume 169, 2014
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GPU-accelerated analysis and visualization of large structures solved by molecular dynamics flexible fitting

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Abstract

Hybrid structure fitting methods combine data from cryo-electron microscopy and X-ray crystallography with molecular dynamics simulations for the determination of all-atom structures of large biomolecular complexes. Evaluating the quality-of-fit obtained from hybrid fitting is computationally demanding, particularly in the context of a multiplicity of structural conformations that must be evaluated. Existing tools for quality-of-fit analysis and visualization have previously targeted small structures and are too slow to be used interactively for large biomolecular complexes of particular interest today such as viruses or for long molecular dynamics trajectories as they arise in protein folding. We present new data-parallel and GPU-accelerated algorithms for rapid interactive computation of quality-of-fit metrics linking all-atom structures and molecular dynamics trajectories to experimentally-determined density maps obtained from cryo-electron microscopy or X-ray crystallography. We evaluate the performance and accuracy of the new quality-of-fit analysis algorithms vis-à-vis existing tools, examine algorithm performance on GPU-accelerated desktop workstations and supercomputers, and describe new visualization techniques for results of hybrid structure fitting methods.

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Publication details

The article was received on 01 Feb 2014, accepted on 17 Mar 2014 and first published on 17 Mar 2014


Article type: Paper
DOI: 10.1039/C4FD00005F
Author version available: Download Author version (PDF)
Citation: Faraday Discuss., 2014,169, 265-283
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    GPU-accelerated analysis and visualization of large structures solved by molecular dynamics flexible fitting

    J. E. Stone, R. McGreevy, B. Isralewitz and K. Schulten, Faraday Discuss., 2014, 169, 265
    DOI: 10.1039/C4FD00005F

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