Dear users,
AMBER by default makes HIS to HIE which is neutral and hydrogen is on the
epsilon nitrogen. But if we look at the stability among the three forms at
pH=7 (close to physiological pH) HID > HIE > HIP.
HID is also neutral and hydrogen is on the delta nitrogen. Most of the
literature use HIE.
Which one is more accurate to take for the simulation, HID or HIE?
With regards,
Sunita
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Sep 08 2014 - 07:00:03 PDT
