I am currently screening more than 2000 compounds virtually on Vina, but I would like to perform covalent docking. Unfortunately, Vina's functionality is limited as its requires manual designation of the reactive atoms on the ligands. Is there any alternative that is free for academic purposes an...

I just started this concept and saw the electronic configurations of Chromium(Cr) and Copper(Cu) being written differently with the reason being provided that - fully & half filled orbitals more stable than partially filled orbitals. The explanation for this was very bad with it being written tha...