Molecular toxicity of nitrobenzene derivatives to tetrahymena pyriformis based on SMILES descriptors using Monte Carlo, docking, and MD simulations.

Thu, 01 Feb 2024 00:00:00 +0100

Mohamed Ouabane, Khadija Zaki, Kamal Tabti, Marwa Alaqarbeh , Abdelouahid Sbai, Chakib Sekkate, Mohammed Bouachrine, Tahar Lakhlifi:
Molecular toxicity of nitrobenzene derivatives to tetrahymena pyriformis based on SMILES descriptors using Monte Carlo, docking, and MD simulations. Comput. Biol. Medicine 169: 107880 (2024)