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Trajectories of ww domain
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2020-04-23
相关数据集
Fraction of near-native FKBP51-FK506 geometries obtained in RP-REMD-DOCK and MD simulations.
Fraction of near-native FKBP51-FK506 geometries obtained in RP-REMD-DOCK and MD simulations.
NIAID Data Ecosystem20
Pressure control using stochastic cell rescaling - dataset
Supporting data related to manuscript "Pressure control using stochastic cell rescaling"
Zenodo2021-12-05 更新10
NleC and Protealysin Pulling SImulations
Biased MD simulations of proteins NleC (4Q3J on the protein data bank, PDB), and protealysin (2VQX on the PDB). This data corresponds to the publication "A Type III secretion effector evolved to be m
Zenodo2026-06-08 更新00
Substrate binding and inhibition mechanism of norepinephrine transporter
MD simulations was performed to validate the stability of the docking pose of radafaxine. The solvated MD system of NET complexed with radafaxine was constructed. Protonation states of residues were a
Figshare2024-08-15 更新10
PDB: 4OII, Crystal structure of the West Nile Virus NS1 in complex with neutralizing 22NS1 antibody Fab (311K, 38°C, 100 ns): random seed #1
PDB: 4OII, Crystal structure of the West Nile Virus NS1 in complex with neutralizing 22NS1 antibody Fab (311K, 38°C, 100 ns): random seed #1. PDBs obtained at every 50 ns.
NIAID Data Ecosystem00
