HI,
Using Molecular Mechanics you cannot study bond formation or breaking.
Best Regards
Elvis Martis
Mumbai, INDIA.
________________________________________
From: Rana Rehan Khalid <rrkhalid.umich.edu>
Sent: 24 November 2017 11:21
To: AMBER Mailing List
Subject: [AMBER] Can we study the bond breaking event through Md simulation
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.
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Received on Thu Nov 23 2017 - 23:00:02 PST
