DNA aptamers on SARS-CoV-2 spike protein

The gzipped tar file contains the initial configurations from docking for the 8_1, 10_1 and 12_1 structures of the two DNA aptamers interacting with the receptor binding domain of the SARS-CoV-2 spike protein; the clusters from a long MD trajectory for the 10_1 structure; sample trajectories in GROMACS compressed xtc format for the 3 structures; the reconstructed trajectory from umbrella sampling simulation in xtc format for the 10_1 (note: in order to plot xtc trajectories, a GROMACS configuration file must first be reconstructed from the PDB, with the GROMACS utility pdb2gmx).