[AMBER] Accelerated dissociation events in MD simulation by temperature increase?

From: Liao <liaojunzhuo.aliyun.com>
Date: Mon, 11 Oct 2021 14:33:53 -0500

Dear Amber experts,

If I want to speed up a ligand-protein dissociation event, I see there are many papers out there, but I haven’t yet found anyone using heating to do it. Is there a major problem that prohibits people from taking this approach?

In fact one of my current projects is a lot based on heating. I’d be extremely glad to discuss and take feedback from anyone (off-list) who has experience or interest in heating analysis of protein-ligand systems.

Thanks very much.

James Liao
Postdoctoral Fellow,
UW Madison

AMBER mailing list
Received on Mon Oct 11 2021 - 13:00:02 PDT
Custom Search