[AMBER] Can we study the bond breaking event through Md simulation

From: Rana Rehan Khalid <rrkhalid.umich.edu>
Date: Fri, 24 Nov 2017 10:51:39 +0500

Dear Amber users

I am working on the system such a system in which heme bonded with NO on
it's distal site while on it's proximal side it make a coordinate bond with
histidine but we know through experimental data that when NO bind with heme
distal site the proximal histidine heme bond break. I already ran the
simulation on the system and I observed that bond length of proximal
histidine increases but not break that bond. Kindly guide me.
Thank you.
AMBER mailing list
Received on Thu Nov 23 2017 - 22:00:02 PST
Custom Search