Journal
IUCRJ
Volume 10, Issue -, Pages 487-496Publisher
INT UNION CRYSTALLOGRAPHY
DOI: 10.1107/S2052252523004293
Keywords
structure prediction; structure determination; X-ray crystallography; deep learning
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This paper develops an initial pathway to a deep learning neural network approach for solving the phase problem in protein crystallography. It uses a synthetic dataset of small fragments derived from a well curated subset of solved structures in the Protein Data Bank (PDB), and produces electron density estimates of simple artificial systems directly from corresponding Patterson maps using a convolutional neural network architecture as a proof of concept.
The general de novo solution of the crystallographic phase problem is difficult and only possible under certain conditions. This paper develops an initial pathway to a deep learning neural network approach for the phase problem in protein crystallography, based on a synthetic dataset of small fragments derived from a large well curated subset of solved structures in the Protein Data Bank (PDB). In particular, electron-density estimates of simple artificial systems are produced directly from corresponding Patterson maps using a convolutional neural network architecture as a proof of concept.
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