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Ligand unbinding pathway and mechanism analysis assisted by machine learning and graph methods
[article]
2022
arXiv
pre-print
We present two methods to reveal protein-ligand unbinding mechanisms in biased unbinding simulations by clustering trajectories into ensembles representing unbinding paths. The first approach is based on a contact principal component analysis for reducing the dimensionality of the input data, followed by identification of unbinding paths and training a machine learning model for trajectory clustering. The second approach clusters trajectories according to their pairwise mean Euclidean distance
arXiv:2205.09894v2
fatcat:7hk2vh6javcalfegicphqwii64