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x-ray diffraction data sets  (Personal Genomics Inc)

 
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    Personal Genomics Inc x-ray diffraction data sets
    X Ray Diffraction Data Sets, supplied by Personal Genomics Inc, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
    https://www.bioz.com/product/x-ray+diffraction+data/x+ray+diffraction+data+sets/pm31240262-200-16-13
    Average 90 stars, based on 1 article reviews
    x-ray diffraction data sets - by Bioz Stars, 2026-10
    90/100 stars

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    other:

    Article Title: Thermococcus sp . 9°N DNA polymerase exhibits 3'-esterase activity that can be harnessed for DNA sequencing.
    Article Snippet: This work was supported by the Taiwan Protein Project (Grant no. ASKPQ-105-TPP) and Personal Genomics, Inc. X-ray diffraction data sets were collected at the Taiwan Photon Source (TPS), NSRRC, Taiwan.



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    Workflow used for the analysis of the ML tools discussed in this article. (a) Optimization of the 65 X-ray crystal structures with either DFT or UMA, or no optimization, followed by calculations of magnetic shielding tensors either via RPBE or ShiftML3. (b) For the set of Ramos et al. , optimization of the reported PBE-D3 structures with either UMA (tasks omol or omc) or MACE-Polar-1, followed by calculations of magnetic shieldings with either PBE or ShiftML3.

    Journal: Chemical Science

    Article Title: Accessible hybrid DFT-quality NMR crystallography via gas-phase machine learning interatomic potentials

    doi: 10.1039/d6sc04941a

    Figure Lengend Snippet: Workflow used for the analysis of the ML tools discussed in this article. (a) Optimization of the 65 X-ray crystal structures with either DFT or UMA, or no optimization, followed by calculations of magnetic shielding tensors either via RPBE or ShiftML3. (b) For the set of Ramos et al. , optimization of the reported PBE-D3 structures with either UMA (tasks omol or omc) or MACE-Polar-1, followed by calculations of magnetic shieldings with either PBE or ShiftML3.

    Article Snippet: Powder X-ray diffraction (PXRD) data were collected on a Rigaku MiniFlex benchtop diffractometer using Cu Kα radiation ( λ = 1.5406 Å) and a D/teX Ultra2 detector.

    Techniques:

    Comparison between the 13 C isotropic magnetic shieldings obtained via (a) X-ray/RPBE vs. RPBE-D2/RPBE, (b) UMA/RPBE vs. RPBE-D2/RPBE, (c) X-ray/ShiftML3 vs. RPBE-D2/RPBE, (d) UMA/ShiftML3 vs. RPBE-D2/RPBE. UMA was used with the task omol and the uma-s-1p1 model.

    Journal: Chemical Science

    Article Title: Accessible hybrid DFT-quality NMR crystallography via gas-phase machine learning interatomic potentials

    doi: 10.1039/d6sc04941a

    Figure Lengend Snippet: Comparison between the 13 C isotropic magnetic shieldings obtained via (a) X-ray/RPBE vs. RPBE-D2/RPBE, (b) UMA/RPBE vs. RPBE-D2/RPBE, (c) X-ray/ShiftML3 vs. RPBE-D2/RPBE, (d) UMA/ShiftML3 vs. RPBE-D2/RPBE. UMA was used with the task omol and the uma-s-1p1 model.

    Article Snippet: Powder X-ray diffraction (PXRD) data were collected on a Rigaku MiniFlex benchtop diffractometer using Cu Kα radiation ( λ = 1.5406 Å) and a D/teX Ultra2 detector.

    Techniques: Comparison