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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 …
S Bougueroua, M Bricage, Y Aboulfath, D Barth… - Molecules, 2023 - mdpi.com
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 …
for post-processing molecular dynamics trajectories. We show that the use of algorithmic …
Time-resolved graphs of polymorphic cycles for h-bonded network identification in flexible biomolecules
Y Aboulfath, S Bougueroua, A Cimas… - Journal of Chemical …, 2024 - ACS Publications
A novel approach based on a coarse-grained representation of topological graphs is
proposed for the automatic analysis of molecular dynamics (MD) trajectories of hydrogen …
proposed for the automatic analysis of molecular dynamics (MD) trajectories of hydrogen …
Algorithmes de graphes pour l'analyse des conformations de dynamique moléculaire
Y Aboulfath - 2024 - theses.hal.science
La thèse présente une nouvelle méthode pour l'analyse et la comparaison de trajectoires de
dynamique moléculaire basée sur l'algorithmique de graphes. Nous considérons une …
dynamique moléculaire basée sur l'algorithmique de graphes. Nous considérons une …
Algorithmic graph theory, reinforcement learning and game theory in MD simulations: from 3D-structures to topological 2D-MolGraphs and backwards
S Bougueroua, M Bricage, Y Aboulfath, D Barth… - 2022 - chemrxiv.org
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 …
for post-processing molecular dynamics trajectories. We show that the use of algorithmic …