ArticleJournal of chemical information and modeling2025
A Practical Covariance-Based Method for Efficient Detection of Protein-Protein Attractive and Repulsive Interactions in Molecular Dynamics Simulations.
Article in Journal of chemical information and modeling, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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Who cites it
1 citing paper in PubMed.
- Structure and mechanism of microtubule stabilization and motor regulation by MAP9.bioRxiv : the preprint server for biology · 2025Article
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2 authors.
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Abstract
Molecular dynamics simulations of large protein-protein complexes require scalable analysis. We present a correlation-based workflow that systematically identifies both attractive (stabilizing) interactions, such as salt bridges, and repulsive (destabilizing) interactions, such as same-charge electrostatic repulsions, across extensive interfaces. By constructing an interprotein covariance matrix, filtering residue pairs by distance, and identifying interactions underlying these correlations, our method focuses computational resources on the most relevant regions of the interface while preserving a high level of detail.
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