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Article

Deep learning for discriminating non-trivial conformational changes in molecular dynamics simulations of SARS-CoV-2 spike-ACE2.

Scientific reports - 30 Sept 2024

Moraes Dos Santos Lucas, Gutembergue de Mendonça José, Jerônimo Gomes Lobo Yan, Henrique Franca de Lima Leonardo, Bruno Rocha Gerd, C de Melo-Minardi Raquel

Abstract excerpt

Molecular dynamics (MD) simulations produce a substantial volume of high-dimensional data, and traditional methods for analyzing these data pose significant computational demands. Advances in MD simulation analysis combined with deep learning-based approaches have led to the understanding of specific structural changes observed in MD trajectories, including those induced by mutations. In this study, we model the...

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Methodology Data sources Editorial policy Privacy About Contact Helena Bioinformatics

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Identifiers

PMID: 39349594
DOI: 10.1038/s41598-024-72842-w
PMCID: PMC11443059

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