Algorithmic Graph Theory, Reinforcement Learning and Game Theory in MD Simulations: From 3D Structures to Topological 2D-Molecular Graphs (2D-MolGraphs) and Vice Versa
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DOI: 10.3390/molecules28072892
Abstract: This paper reviews graph-theory-based methods that were recently developed in our group for post-processing molecular dynamics trajectories. We show that the use of algorithmic graph theory not only provides a direct and fast methodology to… read more here.
Keywords: theory; graph theory; algorithmic graph; structures topological ... See more keywords