[AMBER] ligand receptor dissociation study

From: Rana Rehan Khalid <ray.binm.gmail.com>
Date: Wed, 26 May 2021 12:23:04 -0400

Dear AMBER User

Can anyone guide me, how i can study the ligand dissociation from receptor
in term of energy. I read about umbrella sampling, but it says that US does
not provide the dissociation path. Can you please suggest me any amber
tutorial which deal with ligand dissociation path.
My objective of study is ""to elucidate the dynamic motions and residue
contributions to inhibitor dissociation""

Please suggest me amber tutorial, I also read somewhere we need to perform
SMD simulation before running US.

Looking forward to hearing from you.

AMBER mailing list
Received on Wed May 26 2021 - 09:30:02 PDT
Custom Search