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
Structure Ensemble of the First Two RNA Recognition Motif Domains of a Poly(U) Binding Protein from Paramagnetic Relaxation Enhancement and Molecular Simulation Guan
A synthetic cryo-EM dataset with heterogeneity from a molecular dynamics simulation and ground truth atomic models, poses, labels, mask, and consensus volume: Spike-MD: 100k particle images (256x25
