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• W2891981490 abstract "The Debye-Waller factor, a measure of X-ray attenuation, can be experimentally observed in protein X-ray crystallography. Previous theoretical models have made strong inroads in the analysis of beta (B)-factors by linearly fitting protein B-factors from experimental data. However, the blind prediction of B-factors for unknown proteins is an unsolved problem. This work integrates machine learning and advanced graph theory, namely, multiscale weighted colored graphs (MWCGs), to blindly predict B-factors of unknown proteins. MWCGs are local features that measure the intrinsic flexibility due to a protein structure. Global features that connect the B-factors of different proteins, e.g., the resolution of X-ray crystallography, are introduced to enable the cross-protein B-factor predictions. Several machine learning approaches, including ensemble methods and deep learning, are considered in the present work. The proposed method is validated with hundreds of thousands of experimental B-factors. Extensive numerical results indicate that the blind B-factor predictions obtained from the present method are more accurate than the least squares fittings using traditional methods." @default.
• W2891981490 created "2018-09-27" @default.
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• W2891981490 date "2018-10-03" @default.
• W2891981490 modified "2023-10-15" @default.
• W2891981490 title "Blind prediction of protein B-factor and flexibility" @default.
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• W2891981490 doi "https://doi.org/10.1063/1.5048469" @default.
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