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• W2009026230 abstract "Dynamic information in proteins may provide valuable information for understanding allosteric regulation of protein complexes or long-range effects of the mutations on enzyme activity. Experimental data such as X-ray B-factors or NMR order parameters provide a convenient estimate of atomic fluctuations (or atomic auto-correlated motions) in proteins. However, it is not as straightforward to obtain atomic cross-correlated motions in proteins — one usually resorts to more sophisticated computational methods such as Molecular Dynamics, normal mode analysis or atomic network models. In this report, we show that atomic cross-correlations can be reliably obtained directly from protein structure using X-ray refinement data. We have derived an analytic form of atomic correlated motions in terms of the original TLS parameters used to refine the B-factors of X-ray structures. The correlated maps computed using this equation are well correlated with those of the method based on a mechanical model (the correlation coefficient is 0.75) for a non-homologous dataset comprising 100 structures. We have developed an approach to compute atomic cross-correlations directly from X-ray protein structure. Being in analytic form, it is fast and provides a feasible way to compute correlated motions in proteins in a high throughput way. In addition, avoiding sophisticated computational operations; it provides a quick, reliable way, especially for non-computational biologists, to obtain dynamics information directly from protein structure relevant to its function." @default.
• W2009026230 created "2016-06-24" @default.
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• W2009026230 date "2013-04-01" @default.
• W2009026230 modified "2023-10-06" @default.
• W2009026230 title "Deriving correlated motions in proteins from X-ray structure refinement by using TLS parameters" @default.
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• W2009026230 doi "https://doi.org/10.1016/j.gene.2012.11.086" @default.
• W2009026230 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/23270923" @default.
• W2009026230 hasPublicationYear "2013" @default.
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