Re: [AMBER] ligand receptor dissociation study

From: Song, Lin <>
Date: Wed, 26 May 2021 16:39:04 +0000

Hi Rehan,

These papers came to my mind when I read your email.;

In terms of how to perform the calculations, AMBER tutorials should have enough resources.

Just my two cents.


> On May 26, 2021, at 12:23 PM, Rana Rehan Khalid <> wrote:
> 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.
> Best
> Rehan
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Received on Wed May 26 2021 - 10:00:02 PDT
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