I know that AutoDock needs hydrogen atoms on the macromolecule and the ligand, but should I use polar hydrogens?

Yes, for both the macromolecule and the ligand, if you want to use the AutoDock 4 force field properly, you should always add all hydrogens, compute Gasteiger charges and then merge the non-polar hydrogens. This is because AutoDock 4 uses the united atom model to represent molecules, and the AD4 scoring function was calibrated using Gasteiger partial charges on both the ligand and the macromolecule. Polar hydrogens are hydrogen atoms that are bonded to electronegative atoms like oxygen and nitrogen.

More.

I cant really gove you an answer,but what I can give you is a way to a solution, that is you have to find the anglde that you relate to or peaks your interest. A good paper is one that people get drawn into because it reaches them ln some way.As for me WW11 to me, I think of the holocaust and the effect it had on the survivors, their families and those who stood by and did nothing until it was too late.

Related Questions