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A deep learning solution for crystallographic structure determination
oleh: Tom Pan, Shikai Jin, Mitchell D. Miller, Anastasios Kyrillidis, George N. Phillips Jr
Format: | Article |
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Diterbitkan: | International Union of Crystallography 2023-07-01 |
Deskripsi
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.