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Algorithmic Graph Theory, Reinforcement Learning and Game Theory in MD Simulations: From 3D Structures to Topological 2D-Molecular Graphs (2D-MolGraphs) and Vice Versa.
Molecules. 2023 Mar 23;28(7):2892. doi: 10.3390/molecules28072892.
Molecules. 2023.
PMID: 37049654
Free PMC article.
Time-Resolved Graphs of Polymorphic Cycles for H-Bonded Network Identification in Flexible Biomolecules.
Aboulfath Y, Bougueroua S, Cimas A, Barth D, Gaigeot MP.
Aboulfath Y, et al.
J Chem Theory Comput. 2024 Feb 13;20(3):1019-1035. doi: 10.1021/acs.jctc.3c01031. Epub 2024 Jan 18.
J Chem Theory Comput. 2024.
PMID: 38236138
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