Question: Error in ADT while docking ligand to an anitbody (Macro molecule)
gravatar for saptarshi.mukhopadhyay2014
13 months ago by

I tried a docking procedure in Autodock. I followed the normal procedure that is undertaken in any docking. It included removal of water molecules and addition and merging of polar hydrogen to the macro molecule. At the end of it, I added Gasteiger charges (and in a separate procedure, I added Kollman charges to the macro molecule) to the antibody while preparing the molecules for grid analysis. When I went for grid analysis, I tried to define my macro molecule using the following steps : - Grid ->Macro Molecule -> choose-> selected the molecule I wanted to define. But the software declined to define it and showed the following error: "Charges on carbon unchanged". Please do let me know on how to bypass this problem. Thanks!

ADD COMMENTlink written 13 months ago by saptarshi.mukhopadhyay20140
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