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Título: | LightDock: a new multi-scale approach to protein–protein docking |
Autor: | Jiménez-García, Brian; Roel-Touris, Jorge CSIC ORCID; Romero-Durana, Miguel CSIC ORCID; Vidal, Miquel; Jiménez-González, Daniel; Fernández-Recio, Juan CSIC ORCID | Fecha de publicación: | 1-ene-2018 | Editor: | Oxford University Press | Citación: | Bioinformatics - Oxford 34(1): 49–55 (2018) | Resumen: | [Motivation] Computational prediction of protein–protein complex structure by docking can provide
structural and mechanistic insights for protein interactions of biomedical interest. However, current
methods struggle with difficult cases, such as those involving flexible proteins, low-affinity complexes or transient interactions. A major challenge is how to efficiently sample the structural and
energetic landscape of the association at different resolution levels, given that each scoring function is often highly coupled to a specific type of search method. Thus, new methodologies capable
of accommodating multi-scale conformational flexibility and scoring are strongly needed. [Results] We describe here a new multi-scale protein–protein docking methodology, LightDock, capable of accommodating conformational flexibility and a variety of scoring functions at different resolution levels. Implicit use of normal modes during the search and atomic/coarse-grained combined scoring functions yielded improved predictive results with respect to state-of-the-art rigidbody docking, especially in flexible cases. |
Versión del editor: | https://doi.org/10.1093/bioinformatics/btx555 | URI: | http://hdl.handle.net/10261/174238 | DOI: | 10.1093/bioinformatics/btx555 | ISSN: | 1367-4803 | E-ISSN: | 1460-2059 |
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