Clustering of molecular dynamics trajectories via peak-picking in multidimensional PCA-derived distributions

Preprint English OPEN
Baltzis, Athanasios S.; Koukos, Panagiotis I.; Glykos, Nicholas M.;
  • Subject: Quantitative Biology - Biomolecules | Quantitative Biology - Quantitative Methods

We describe a robust, fast, and memory-efficient procedure that can cluster millions of structures derived from molecular dynamics simulations. The essence of the method is based on a peak-picking algorithm applied to three- and five-dimensional distributions of the pri... View more
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