This dataset is released in conjunction with the paper “Bond Order Predictions Using Deep Neural Networks." The dataset consists of 436,938 ordinary organic molecules, their geometries, and bond order
ATP synthase molecular dynamics simulations files for wild type of the beta subunit binding magnesium: 50ns trajectory (ATPsynth_woh2o_Mg_wt.dcd) and corresponding psf file (ATPsynth_mg_wt.psf)
Structure Ensemble of the First Two RNA Recognition Motif Domains of a Poly(U) Binding Protein from Paramagnetic Relaxation Enhancement and Molecular Simulation Guan
