Dataset for: Molecular Dynamics study of the Recognition of the Nucleic Acid Aptamer to ATP

<p>Files with the initial aptamer structures (wt and three mutant forms) and their complexes with ATP after docking, used in the MD simulations, along with MD simulation trajectories&nbsp;and meta-eABF simulations, are included as tarballs (.tar.gz).&nbsp;</p> <p>Mutant structures were generated using PyMol, ATP docking performed using AutoDock Vina, and MD simulations based on NAMD software and Charmm36 and CGenFF force fields.&nbsp;</p> <p>&nbsp;</p>