Energy Penalties Enhance Flexible Receptor Docking in a Model Cavity
A. S. Kamenik, I. Singh, P. Lak, T. E. Balius, K. R. Liedl, B. K. Shoichet
The paper tests flexible receptor docking with energy penalties using MD simulations on T4 Lysozyme L99A, identifying new ligands and confirming their binding through experimental methods.
bioRxiv · Apr 20, 2021Biophysics