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http://bura.brunel.ac.uk/handle/2438/31209| Title: | Functionally important residues from graph analysis of coevolved dynamic couplings |
| Authors: | Xu, M Dantu, S Garnett, J Bonomo, R Pandini, A Haider, S |
| Issue Date: | 28-Mar-2025 |
| Publisher: | eLife Sciences Publications |
| Citation: | Xu, M. et al. (2025) 'Functionally important residues from graph analysis of coevolved dynamic couplings', eLife, 14, RP105005, pp. 1 - 26. doi: 10.7554/eLife.105005.3. |
| Abstract: | This article reports the analysis of coevolutionary patterns and dynamical information for identifying functionally relevant sites. These findings are considered important due to the broad utility of the unified framework and network analysis capable of revealing communities of key residues that go beyond the residue-pair concept. The data are solid and the results are clearly presented. |
| Description: | Data availability: All files required to run the simulations (topology, coordinates, input), processed trajectories (xtc), corresponding coordinates (pdb), can be downloaded from https://doi.org/10.57760/sciencedb.15876 (PDC-3) and https://doi.org/10.5281/zenodo.13693144 (SHV-1). DyNoPy is available at https://github.com/alepandini/DyNoPy, (copy archived at Pandini, 2024). The following previously published data sets were used Haider S (2024) Science Data Bank Ω-Loop mutations control the dynamics of the active site by modulating a network of hydrogen bonds in PDC-3 β-lactamase. https://doi.org/10.57760/sciencedb.15876 Haider S (2024) Zenodo Functionally Important Residues from Graph Analysis of Co-evolved Dynamical Couplings. https://doi.org/10.5281/zenodo.13693144 |
| URI: | https://bura.brunel.ac.uk/handle/2438/31209 |
| DOI: | https://doi.org/10.7554/eLife.105005.2 |
| Other Identifiers: | ORCiD: Sarath Chandra Dantu https://orcid.org/0000-0003-2019-5311 ORCiD: Alessandro Pandini https://orcid.org/0000-0002-4158-233X ORCiD: Shozeb Haider https://orcid.org/0000-0003-2650-2925 Article number: RP105005 |
| Appears in Collections: | Dept of Computer Science Research Papers |
Files in This Item:
| File | Description | Size | Format | |
|---|---|---|---|---|
| FullText.pdf | Copyright © 2025, Xu, Dantu et al. This article is distributed under the terms of the Creative Commons Attribution License (https://creativecommons.org/licenses/by/4.0/), which permits unrestricted use and redistribution provided that the original author and source are credited. | 9.6 MB | Adobe PDF | View/Open |
This item is licensed under a Creative Commons License
