The Gromov-Wasserstein distances were proposed a few years ago to compare distributions which do not lie in the same space. In particular, they offer an interesting alternative to the Wasserstein distances for comparing probability measures living on Euclidean spaces of different dimensions. In this paper, we focus on the Gromov-Wasserstein distanc...
Interpreting molecular dynamics simulations usually involves automated classification of local atomic environments to identify regions of interest. Existing approaches are generally limited to a small number of reference structures and only include limited information about the local chemical composition. This work proposes to use a variant of the ...
Published in Heliyon
Mathematical biosciences; Biocomputational method; Biomolecules; Molecular docking; Gromov-Wasserstein distance; Protein-protein interaction; Redox signaling; Electrostatics; Thioredoxin; Glutaredoxin
