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  • BitClust: fast geometrical clustering of long molecular dynamics simulations 

    González-Alemán, Roy; Hernández-Castillo, David; Rodríguez-Serradet, Alejandro; Caballero, Julio; Hernández-Rodríguez, Erix W.; Montero-Cabrera, Luis (2020)
    The growing computational capacity allows the investigation of large biomolecular systems by increasingly extensive molecular dynamics simulations. The resulting huge trajectories demand efficient partition methods to ...

  • MDSCAN: RMSD-based HDBSCAN clustering of long molecular dynamics 

    González-Alemán, Roy; Platero-Rochart, Daniel; Rodríguez-Serradet, Alejandro; Hernández-Rodríguez, Erix W.; Caballero, Julio; Leclerc, Fabrice; Montero-Cabrera, Luis (2022)
    Motivation The term clustering designates a comprehensive family of unsupervised learning methods allowing to group similar elements into sets called clusters. Geometrical clustering of molecular dynamics (MD) trajectories ...