Re: [AMBER] interaction entropy instead of normal mode analysis

From: Jason Swails <jason.swails.gmail.com>
Date: Thu, 4 Aug 2016 14:03:44 -0400

On Tue, Aug 2, 2016 at 9:57 AM, diaby <thomascto.163.com> wrote:

> Dear Amber developer,
>
> Recently, I read a paper published in JACS with the title of
> "Interaction Entropy: a new paradigm for highly efficient and reliable
> computation of protein-ligand binding free energy". The author claimed
> their method can give more accurate entropy than normal mode analysis.
>
> I have tried to use their method to calculate protein-ligand binding
> free energy. However, the results are worse than traditional MM-PBSA
> calculation. I suspect that my code is incorrect.
>
> So, I wonder if Amber can achieve "Interaction Entropy" calculation ?
>

‚ÄčI do not think so.

HTH,
Jason

-- 
Jason M. Swails
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Thu Aug 04 2016 - 11:30:03 PDT
Custom Search