[AMBER] Manually set residues Protonation states for HIS and CYS

Contemporary messages sorted: [ by date ] [ by thread ] [ by subject ] [ by author ] [ by messages with attachments ]

From: Rana Rehan Khalid <rrkhalid.umich.edu>
Date: Sun, 17 Sep 2017 15:27:46 -0400

Hi everybody

If our protein's ligand have carboxylate-mediated interactions with the
conserved YxSxR motif of protein as well as hydrophobic interactions,
should we change the residues name like HIS to HID because it does not have
bond with ligand. and CYS remain same according to our scenario.

kindly guide if i am wrong.

Regards
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Sun Sep 17 2017 - 12:30:02 PDT