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
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
Here we provide the data, codes, and outline the procedure to reproduce the results presented in the paper "Quantum Mechanical Derived (VdW-DFT) Transferable Lennard-Jones and Morse Potentials to Mode
Structure Ensemble of the First Two RNA Recognition Motif Domains of a Poly(U) Binding Protein from Paramagnetic Relaxation Enhancement and Molecular Simulation Guan