Dataset for in silico study of Exotoxin A - Elongation Factor 2 interaction
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BPMD: Binding Pose Metadynamics simulations of ETA with 3 different ligands (NAD+,bTAD, and ADP-ribose). ETA: 200 ns MD simulation trajectories for ETA with 3 different ligands (NAD+,bTAD, and ADP-ribose) in 3 replicas. ETA_EF2_Complexes: 200 ns MD simulation trajectories exploring the interaction between ETA and EF2 with 3 different ligands (NAD+, bTAD, and ADP-ribose non-bonded) in 3 replicas with DTA715 or HIS715 containing eEF2. ETA_EF2_ADP_ribose-Bonded: 200 ns MD simulation trajectories exploring the interaction between ETA and DTA715-containing eEF2 with ADP-ribose covalently bound to DTA715. 3 replicas.
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Zenodo创建时间：
2023-01-14
