1. Brunel University Research Archive
  2. College of Engineering, Design and Physical Sciences
  3. Dept of Computer Science
  4. Dept of Computer Science Research Papers
Please use this identifier to cite or link to this item: http://bura.brunel.ac.uk/handle/2438/31209
Full metadata record
DC FieldValueLanguage
dc.contributor.authorXu, M-
dc.contributor.authorDantu, S-
dc.contributor.authorGarnett, J-
dc.contributor.authorBonomo, R-
dc.contributor.authorPandini, A-
dc.contributor.authorHaider, S-
dc.date.accessioned2025-05-10T17:47:02Z-
dc.date.available2025-05-10T17:47:02Z-
dc.date.issued2025-03-28-
dc.identifierORCiD: Sarath Chandra Dantu https://orcid.org/0000-0003-2019-5311-
dc.identifierORCiD: Alessandro Pandini https://orcid.org/0000-0002-4158-233X-
dc.identifierORCiD: Shozeb Haider https://orcid.org/0000-0003-2650-2925-
dc.identifierArticle number: RP105005-
dc.identifier.citationXu, 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.en_US
dc.identifier.urihttps://bura.brunel.ac.uk/handle/2438/31209-
dc.descriptionData 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.13693144en_US
dc.description.abstractThis 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.en_US
dc.description.sponsorshipLeverhulme Trust (RPG-2017-222) James A Garnett Alessandro Pandinien_US
dc.format.extent1 - 26-
dc.language.isoen_USen_US
dc.publishereLife Sciences Publicationsen_US
dc.rightsAttribution 4.0 International-
dc.rights.urihttps://creativecommons.org/licenses/by/4.0/-
dc.titleFunctionally important residues from graph analysis of coevolved dynamic couplingsen_US
dc.typeArticleen_US
dc.date.dateAccepted2025-03-12-
dc.identifier.doihttps://doi.org/10.7554/eLife.105005.2-
dc.relation.isPartOfeLife-
pubs.publication-statusPublished online-
pubs.volume14-
dc.identifier.eissn2050-084X-
dc.rights.licensehttps://creativecommons.org/licenses/by/4.0/legalcode.en-
dcterms.dateAccepted2025-03-12-
dc.rights.holderXu, Dantu et al.-
Appears in Collections:Dept of Computer Science Research Papers

Files in This Item:
File Description SizeFormat 
FullText.pdfCopyright © 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 MBAdobe PDFView/Open
Show simple item record


This item is licensed under a Creative Commons License Creative Commons