[AMBER] Steered/Targeted MD

From: Ahmad, Rafi <rafi.ahmad.uit.no>
Date: Thu, 15 Apr 2010 18:08:46 +0200

Dear Amber users,

I want to study the pathway and energetics of refolding of a loop in the
presence of an inhibitor. I have crystal structures for both structures
i.e refolded (with inhbitor) and non-refolded forms (without inhibitor).

I came across from literature and Amber manual that Steered MD and
Targeted MD are the two methods that can be used for this kind of
problems. But, I am unsure as to which method would be better suited to
study this particular problem.

Any suggestions are highly welcome.

Thanks in advance for reply.

Rafi

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Received on Thu Apr 15 2010 - 09:30:03 PDT
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