Sir,
In the MD study of target-ligand interaction, if the ligand are acidic
compounds like caffeic acid,
should i use a formal charge 0 (COOH) or -1 (COO-).
Is anyone familiar with MD simulation involving -ve charged ligands?
It would be very much helpful if any one could suggest.
Thanking you
Mary Varughese
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Received on Fri Jun 27 2014 - 03:00:03 PDT
