Algorithmic Graph Theory, Reinforcement Learning and Game Theory in MD Simulations: From 3D Structures to Topological 2D-Molecular Graphs (2D-MolGraphs) and Vice Versa

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 identify conformers sampled over time but also allows to fo...

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Detalles Bibliográficos
Autores principales: Bougueroua, Sana, Bricage, Marie, Aboulfath, Ylène, Barth, Dominique, Gaigeot, Marie-Pierre
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2023
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10096312/
https://www.ncbi.nlm.nih.gov/pubmed/37049654
http://dx.doi.org/10.3390/molecules28072892

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10096312/
https://www.ncbi.nlm.nih.gov/pubmed/37049654
http://dx.doi.org/10.3390/molecules28072892

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