Insights into Mcl-1 Conformational States and Allosteric Inhibition Mechanism from Molecular Dynamics Simulations, Enhanced Sampling, and Pocket Crosstalk Analysis - Archive ouverte HAL
Article Dans Une Revue Journal of Chemical Information and Modeling Année : 2020

Insights into Mcl-1 Conformational States and Allosteric Inhibition Mechanism from Molecular Dynamics Simulations, Enhanced Sampling, and Pocket Crosstalk Analysis

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Chemo-informatique

ronan bureau  : Connectez-vous pour contacter le contributeur

https://hal.science/hal-03961775

Soumis le : dimanche 29 janvier 2023-17:21:16

Dernière modification le : mercredi 20 mars 2024-16:36:03

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hal-03961775 , version 1 (29-01-2023)

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Mohammed Benabderrahmane, Ronan Bureau, Anne Sophie Voisin-Chiret, Jana Sopkova-de Oliveira Santos. Insights into Mcl-1 Conformational States and Allosteric Inhibition Mechanism from Molecular Dynamics Simulations, Enhanced Sampling, and Pocket Crosstalk Analysis. Journal of Chemical Information and Modeling, 2020, 60 (6), pp.3172-3187. ⟨10.1021/acs.jcim.0c00315⟩. ⟨hal-03961775⟩

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